(2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide

C20H21N5O3S — CID 7613861

IUPAC(2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)SC2=C(C#N)C(C)(C)[C@@H](C#N)C(=O)N2)cc1
InChIInChI=1S/C20H21N5O3S/c1-11(17(27)24-14-7-5-13(6-8-14)23-12(2)26)29-19-16(10-22)20(3,4)15(9-21)18(28)25-19/h5-8,11,15H,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t11-,15+/m1/s1
InChIKeyMYQWYJYDESBLMY-ABAIWWIYSA-N
MW411.49 g/mol
LogP2.74
Rot. Bonds5

About (2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide

(2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide (PubChem CID 7613861) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is (2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
PubChem CID7613861
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name(2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)SC2=C(C#N)C(C)(C)[C@@H](C#N)C(=O)N2)cc1
InChIInChI=1S/C20H21N5O3S/c1-11(17(27)24-14-7-5-13(6-8-14)23-12(2)26)29-19-16(10-22)20(3,4)15(9-21)18(28)25-19/h5-8,11,15H,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t11-,15+/m1/s1
InChIKeyMYQWYJYDESBLMY-ABAIWWIYSA-N
XLogP2.74
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7637162
(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 25402033
(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8807026
(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8806992
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
CID 7637123
(2R)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8806826
(2S)-N-(5-chloro-2-pyridinyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
CID 7614073
(2R)-N-(3-chloro-2-methylphenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
CID 8806994
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7613643
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 8679264
4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide
CID 7637013
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7613760

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide (CID 7613861) is (2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide is CC(=O)Nc1ccc(NC(=O)[C@@H](C)SC2=C(C#N)C(C)(C)[C@@H](C#N)C(=O)N2)cc1.
What is the InChIKey of (2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide?
The InChIKey is MYQWYJYDESBLMY-ABAIWWIYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-11(17(27)24-14-7-5-13(6-8-14)23-12(2)26)29-19-16(10-22)20(3,4)15(9-21)18(28)25-19/h5-8,11,15H,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t11-,15+/m1/s1.
What are the key properties of (2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide?
(2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide has a molecular weight of 411.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide is sourced from PubChem (CID 7613861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).