6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide

C15H16N4O3S3 — CID 42952348

IUPAC6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
SMILESCc1csc(C(C#N)C(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)n1
InChIInChI=1S/C15H16N4O3S3/c1-10-8-24-15(18-10)12(6-16)13(20)9-23-14-5-4-11(7-17-14)25(21,22)19(2)3/h4-5,7-8,12H,9H2,1-3H3
InChIKeyTXLFVCGHVFDLMX-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.07
Rot. Bonds7

About 6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide

6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 42952348) has the molecular formula C15H16N4O3S3 and a molecular weight of 396.52 g/mol. Its IUPAC name is 6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
PubChem CID42952348
Molecular FormulaC15H16N4O3S3
Molecular Weight396.52 g/mol
Exact Mass396.04
IUPAC Name6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
SMILESCc1csc(C(C#N)C(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)n1
InChIInChI=1S/C15H16N4O3S3/c1-10-8-24-15(18-10)12(6-16)13(20)9-23-14-5-4-11(7-17-14)25(21,22)19(2)3/h4-5,7-8,12H,9H2,1-3H3
InChIKeyTXLFVCGHVFDLMX-UHFFFAOYSA-N
XLogP2.07
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide (CID 42952348) is 6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide is Cc1csc(C(C#N)C(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)n1.
What is the InChIKey of 6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is TXLFVCGHVFDLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S3/c1-10-8-24-15(18-10)12(6-16)13(20)9-23-14-5-4-11(7-17-14)25(21,22)19(2)3/h4-5,7-8,12H,9H2,1-3H3.
What are the key properties of 6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide?
6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 396.52 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 42952348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).