E135-0372 Screening compound: 3-{[4-(2-furylcarbonyl)piperazino]carbonyl}-5-(3-methoxyphenyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione

E135-0372 Screening compound: 3-{[4-(2-furylcarbonyl)piperazino]carbonyl}-5-(3-methoxyphenyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione
E135-0372 Screening compound: 3-{[4-(2-furylcarbonyl)piperazino]carbonyl}-5-(3-methoxyphenyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E135-0372
3-{[4-(2-furylcarbonyl)piperazino]carbonyl}-5-(3-methoxyphenyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione

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

E135-0372

Molecular Formula

C21H22N4O6S (C21 H22 N4 O6 S)

Compound Name

3-{[4-(2-furylcarbonyl)piperazino]carbonyl}-5-(3-methoxyphenyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione

IUPAC name

3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-(3-methoxyphenyl)-2-methyl-2H-1lambda626-thiadiazine-11-dione

SMILES

CN(C(C(N(CC1)CCN1C(c1ccco1)=O)=O)=CC(c1cc(OC)ccc1)=N1)S1(=O)=O

InChI

InChI=1S/C21H22N4O6S/c1-23-18(14-17(22-32(23,28)29)15-5-3-6-16(13-15)30-2)20(26)24-8-10-25(11-9-24)21(27)19-7-4-12-31-19/h3-7,12-14H,8-11H2,1-2H3

InChI Key

LRQFOMOUXZSSLP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14840892

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.5

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.366

Distribution Coefficient, logD

1.366

Water Solubility, LogSw

-2.19

Polar Surface Area

94.454

Acid Dissociation Constant (pKa)

29.22

Base Dissociation Constant (pKb)

0.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

E135-0372 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 E135-0372 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E135-0372?
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What is the minimum amount of E135-0372 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E135-0372
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E135-0372
  • 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 E135-0372 available by request