2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C20H17ClN4O2S2 — CID 2909699

IUPAC2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C20H17ClN4O2S2/c1-11-17(12(2)26)18(13-5-3-4-6-15(13)21)14(9-22)19(24-11)29-10-16(27)25-20-23-7-8-28-20/h3-8,18,24H,10H2,1-2H3,(H,23,25,27)
InChIKeyNQBNLJAZKSYVMM-UHFFFAOYSA-N
MW444.97 g/mol
LogP4.45
Rot. Bonds6

About 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2909699) has the molecular formula C20H17ClN4O2S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID2909699
Molecular FormulaC20H17ClN4O2S2
Molecular Weight444.97 g/mol
Exact Mass444.05
IUPAC Name2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C20H17ClN4O2S2/c1-11-17(12(2)26)18(13-5-3-4-6-15(13)21)14(9-22)19(24-11)29-10-16(27)25-20-23-7-8-28-20/h3-8,18,24H,10H2,1-2H3,(H,23,25,27)
InChIKeyNQBNLJAZKSYVMM-UHFFFAOYSA-N
XLogP4.45
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-Cyano-6-oxo-4-phenyl-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl)-N-thiazol-2-yl-acetamide
CID 567755
Necrostatin-34
CID 3841655
Allyl 4-(4-chlorophenyl)-5-cyano-2-methyl-6-((2-oxo-2-(thiazol-2-ylamino)ethyl)thio)-1,4-dihydropyridine-3-carboxylate
CID 3409527
(S)-2-(4-chlorophenyl)-4-methyl-N-(thiazol-2-yl)pentanamide
CID 46226337
2-[[5-cyano-3-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 168272811
2-((3-cyano-4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl)thio)-N-(thiazol-2-yl)acetamide
CID 2941002
2-(2-((3-chlorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(thiazol-2-yl)acetamide
CID 135952728
2-(2-((3-chlorobenzyl)thio)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(thiazol-2-yl)acetamide
CID 136081022
2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2952681
Chloro-alpha-(1-methylethyl)-n-2-thiazolylbenzeneacetamide
CID 129846050
2-[[(4R)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1980033
2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1980036

Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 2909699) is 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CC(=O)C1=C(C)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccccc1Cl.
What is the InChIKey of 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is NQBNLJAZKSYVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S2/c1-11-17(12(2)26)18(13-5-3-4-6-15(13)21)14(9-22)19(24-11)29-10-16(27)25-20-23-7-8-28-20/h3-8,18,24H,10H2,1-2H3,(H,23,25,27).
What are the key properties of 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 444.97 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2909699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).