E135-1188 Screening compound: N~3~-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-2-methyl-1,1-dioxo-5-(2-thienyl)-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxamide

E135-1188 Screening compound: N~3~-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-2-methyl-1,1-dioxo-5-(2-thienyl)-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxamide
E135-1188 Screening compound: N~3~-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-2-methyl-1,1-dioxo-5-(2-thienyl)-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E135-1188
N~3~-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-2-methyl-1,1-dioxo-5-(2-thienyl)-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxamide

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

E135-1188

Molecular Formula

C22H23N5O3S2 (C22 H23 N5 O3 S2)

Compound Name

N~3~-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-2-methyl-1,1-dioxo-5-(2-thienyl)-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxamide

IUPAC name

N-{35-dimethyl-1-[(2-methylphenyl)methyl]-1H-pyrazol-4-yl}-2-methyl-11-dioxo-5-(thiophen-2-yl)-2H-1lambda626-thiadiazine-3-carboxamide

SMILES

Cc(n(Cc1c(C)cccc1)nc1C)c1NC(C(N1C)=CC(c2cccs2)=NS1(=O)=O)=O

InChI

InChI=1S/C22H23N5O3S2/c1-14-8-5-6-9-17(14)13-27-16(3)21(15(2)24-27)23-22(28)19-12-18(20-10-7-11-31-20)25-32(29,30)26(19)4/h5-12H,13H2,1-4H3,(H,23,28)

InChI Key

YYRWGILRQSLSFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09783775

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.943

Distribution Coefficient, logD

2.048

Water Solubility, LogSw

-3.30

Polar Surface Area

82.223

Acid Dissociation Constant (pKa)

6.56

Base Dissociation Constant (pKb)

-1.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

E135-1188 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 E135-1188 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E135-1188?
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What is the minimum amount of E135-1188 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E135-1188
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E135-1188
  • 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 E135-1188 available by request