M021-0085 Screening compound: 2-({2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophen-3-yl}sulfonyl)-1,2,3,4-tetrahydroisoquinoline

M021-0085 Screening compound: 2-({2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophen-3-yl}sulfonyl)-1,2,3,4-tetrahydroisoquinoline
M021-0085 Screening compound: 2-({2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophen-3-yl}sulfonyl)-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound M021-0085
2-({2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophen-3-yl}sulfonyl)-1,2,3,4-tetrahydroisoquinoline

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

M021-0085

Molecular Formula

C21H22N4O4S2 (C21 H22 N4 O4 S2)

Compound Name

2-({2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophen-3-yl}sulfonyl)-1,2,3,4-tetrahydroisoquinoline

IUPAC name

2-({2-methyl-5-[5-(pyrrolidine-1-carbonyl)-134-oxadiazol-2-yl]thiophen-3-yl}sulfonyl)-1234-tetrahydroisoquinoline

SMILES

Cc(sc(-c1nnc(C(N2CCCC2)=O)o1)c1)c1S(N(CC1)Cc2c1cccc2)(=O)=O

InChI

InChI=1S/C21H22N4O4S2/c1-14-18(31(27,28)25-11-8-15-6-2-3-7-16(15)13-25)12-17(30-14)19-22-23-20(29-19)21(26)24-9-4-5-10-24/h2-3,6-7,12H,4-5,8-11,13H2,1H3

InChI Key

DGFIGWPOCYKGEM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27492857

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.129

Distribution Coefficient, logD

3.129

Water Solubility, LogSw

-3.34

Polar Surface Area

80.160

Acid Dissociation Constant (pKa)

25.79

Base Dissociation Constant (pKb)

-4.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

M021-0085 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 M021-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M021-0085?
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What is the minimum amount of M021-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M021-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M021-0085
  • 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 M021-0085 available by request