(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

C25H25N3OS — CID 7491383

IUPAC(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](Sc2nc(C)c(C)c(C)c2C#N)c2ccccc2)c1
InChIInChI=1S/C25H25N3OS/c1-15-11-12-16(2)22(13-15)28-24(29)23(20-9-7-6-8-10-20)30-25-21(14-26)18(4)17(3)19(5)27-25/h6-13,23H,1-5H3,(H,28,29)/t23-/m0/s1
InChIKeyKHGMTSHCXARLAV-QHCPKHFHSA-N
MW415.56 g/mol
LogP5.97
Rot. Bonds5

About (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 7491383) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
PubChem CID7491383
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](Sc2nc(C)c(C)c(C)c2C#N)c2ccccc2)c1
InChIInChI=1S/C25H25N3OS/c1-15-11-12-16(2)22(13-15)28-24(29)23(20-9-7-6-8-10-20)30-25-21(14-26)18(4)17(3)19(5)27-25/h6-13,23H,1-5H3,(H,28,29)/t23-/m0/s1
InChIKeyKHGMTSHCXARLAV-QHCPKHFHSA-N
XLogP5.97
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide with MolForge

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Related Compounds

(2R)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2-phenylacetamide
CID 7338416
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 42894331
(2R)-N-(2,5-dimethylphenyl)-2-naphthalen-2-ylsulfanyl-2-phenylacetamide
CID 7402711
N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 5009446
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910348
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide
CID 23914492
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2124641
(2R)-N-(2,5-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-2-phenylacetamide
CID 41195598
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7797123
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42983284
N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 46648718
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 7491383) is (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is Cc1ccc(C)c(NC(=O)[C@@H](Sc2nc(C)c(C)c(C)c2C#N)c2ccccc2)c1.
What is the InChIKey of (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is KHGMTSHCXARLAV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-15-11-12-16(2)22(13-15)28-24(29)23(20-9-7-6-8-10-20)30-25-21(14-26)18(4)17(3)19(5)27-25/h6-13,23H,1-5H3,(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 415.56 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 7491383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).