(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide

C16H15N3OS2 — CID 129370832

IUPAC(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide
SMILESCSc1ccc(NC(=O)[C@H](C)Sc2cc(C#N)ccn2)cc1
InChIInChI=1S/C16H15N3OS2/c1-11(22-15-9-12(10-17)7-8-18-15)16(20)19-13-3-5-14(21-2)6-4-13/h3-9,11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyIISVMLIKPMTTPN-NSHDSACASA-N
MW329.45 g/mol
LogP3.79
Rot. Bonds5

About (2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide

(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide (PubChem CID 129370832) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is (2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide
PubChem CID129370832
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC Name(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide
SMILESCSc1ccc(NC(=O)[C@H](C)Sc2cc(C#N)ccn2)cc1
InChIInChI=1S/C16H15N3OS2/c1-11(22-15-9-12(10-17)7-8-18-15)16(20)19-13-3-5-14(21-2)6-4-13/h3-9,11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyIISVMLIKPMTTPN-NSHDSACASA-N
XLogP3.79
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 129370831
2-[(4-cyano-2-pyridinyl)sulfanyl]-N-pentan-2-ylpropanamide
CID 86997502
(2R)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 129370764
2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile
CID 97313043
N-(3-cyanophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268560
2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
CID 95634366
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-methylsulfanylphenyl)propanamide
CID 9180009
2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid
CID 61298751
(2R)-N-(4-cyanophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785073
N-(4-cyanophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 17427781
2-[(4-cyano-2-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 122140434
(2S)-N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529318

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide?
The IUPAC name of (2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide (CID 129370832) is (2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide is CSc1ccc(NC(=O)[C@H](C)Sc2cc(C#N)ccn2)cc1.
What is the InChIKey of (2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide?
The InChIKey is IISVMLIKPMTTPN-NSHDSACASA-N. The full InChI is InChI=1S/C16H15N3OS2/c1-11(22-15-9-12(10-17)7-8-18-15)16(20)19-13-3-5-14(21-2)6-4-13/h3-9,11H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide?
(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide has a molecular weight of 329.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 129370832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).