M447-0102 Screening compound: N~1~-(4-butylphenyl)-2-[3-oxo-8-(1-pyrrolidinyl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamide

M447-0102 Screening compound: N~1~-(4-butylphenyl)-2-[3-oxo-8-(1-pyrrolidinyl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamide
M447-0102 Screening compound: N~1~-(4-butylphenyl)-2-[3-oxo-8-(1-pyrrolidinyl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M447-0102
N~1~-(4-butylphenyl)-2-[3-oxo-8-(1-pyrrolidinyl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

M447-0102

Molecular Formula

C22H25N7O2S (C22 H25 N7 O2 S)

Compound Name

N~1~-(4-butylphenyl)-2-[3-oxo-8-(1-pyrrolidinyl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamide

IUPAC name

N-(4-butylphenyl)-2-[5-oxo-11-(pyrrolidin-1-yl)-12-thia-346810-pentaazatricyclo[7.3.0.0^{26}]dodeca-1(9)2710-tetraen-4-yl]acetamide

SMILES

CCCCc(cc1)ccc1NC(CN1N=C(c(sc(N2CCCC2)n2)c2N=C2)N2C1=O)=O

InChI

InChI=1S/C22H25N7O2S/c1-2-3-6-15-7-9-16(10-8-15)24-17(30)13-29-22(31)28-14-23-19-18(20(28)26-29)32-21(25-19)27-11-4-5-12-27/h7-10,14H,2-6,11-13H2,1H3,(H,24,30)

InChI Key

ATMZEMXCVWPOOG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27541974

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.830

Distribution Coefficient, logD

4.829

Water Solubility, LogSw

-4.46

Polar Surface Area

79.051

Acid Dissociation Constant (pKa)

13.21

Base Dissociation Constant (pKb)

4.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.91

M447-0102 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with M447-0102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M447-0102?
Check Price and Availability of M447-0102, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of M447-0102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M447-0102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M447-0102
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of M447-0102 available by request