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

C21H24N4O2S — CID 8806824

IUPAC(2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
SMILESC[C@H](SC1=C(C#N)C(C)(C)[C@@H](C#N)C(=O)N1)C(=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-13(15-8-6-5-7-9-15)12-24-18(26)14(2)28-20-17(11-23)21(3,4)16(10-22)19(27)25-20/h5-9,13-14,16H,12H2,1-4H3,(H,24,26)(H,25,27)/t13-,14+,16+/m1/s1
InChIKeyKVVZAAYEIQMFLS-YCPHGPKFSA-N
MW396.52 g/mol
LogP3.06
Rot. Bonds6

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

(2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide (PubChem CID 8806824) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
PubChem CID8806824
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
SMILESC[C@H](SC1=C(C#N)C(C)(C)[C@@H](C#N)C(=O)N1)C(=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-13(15-8-6-5-7-9-15)12-24-18(26)14(2)28-20-17(11-23)21(3,4)16(10-22)19(27)25-20/h5-9,13-14,16H,12H2,1-4H3,(H,24,26)(H,25,27)/t13-,14+,16+/m1/s1
InChIKeyKVVZAAYEIQMFLS-YCPHGPKFSA-N
XLogP3.06
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide with MolForge

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
CID 7613861
(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
CID 7614099
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7613760
(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
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7613791
N-benzyl-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7613641
N'-[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]benzohydrazide
CID 7613983
N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7637290
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 78763193
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112779809
(2S)-2-(4-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]propanamide
CID 39758716
N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7613685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide?
The IUPAC name of (2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide (CID 8806824) is (2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide.
What is the SMILES notation for (2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide?
The canonical SMILES for (2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide is C[C@H](SC1=C(C#N)C(C)(C)[C@@H](C#N)C(=O)N1)C(=O)NC[C@@H](C)c1ccccc1.
What is the InChIKey of (2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide?
The InChIKey is KVVZAAYEIQMFLS-YCPHGPKFSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13(15-8-6-5-7-9-15)12-24-18(26)14(2)28-20-17(11-23)21(3,4)16(10-22)19(27)25-20/h5-9,13-14,16H,12H2,1-4H3,(H,24,26)(H,25,27)/t13-,14+,16+/m1/s1.
What are the key properties of (2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide?
(2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide has a molecular weight of 396.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide is sourced from PubChem (CID 8806824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).