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

C19H19ClN4O2S — CID 8806825

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSC1=C(C#N)C(C)(C)[C@H](C#N)C(=O)N1)c1ccccc1Cl
InChIInChI=1S/C19H19ClN4O2S/c1-11(12-6-4-5-7-15(12)20)23-16(25)10-27-18-14(9-22)19(2,3)13(8-21)17(26)24-18/h4-7,11,13H,10H2,1-3H3,(H,23,25)(H,24,26)/t11-,13+/m0/s1
InChIKeyKFBJJSXEUGENCN-WCQYABFASA-N
MW402.91 g/mol
LogP3.28
Rot. Bonds5

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

N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide (PubChem CID 8806825) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
PubChem CID8806825
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSC1=C(C#N)C(C)(C)[C@H](C#N)C(=O)N1)c1ccccc1Cl
InChIInChI=1S/C19H19ClN4O2S/c1-11(12-6-4-5-7-15(12)20)23-16(25)10-27-18-14(9-22)19(2,3)13(8-21)17(26)24-18/h4-7,11,13H,10H2,1-3H3,(H,23,25)(H,24,26)/t11-,13+/m0/s1
InChIKeyKFBJJSXEUGENCN-WCQYABFASA-N
XLogP3.28
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide (CID 8806825) is N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide is C[C@H](NC(=O)CSC1=C(C#N)C(C)(C)[C@H](C#N)C(=O)N1)c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The InChIKey is KFBJJSXEUGENCN-WCQYABFASA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-11(12-6-4-5-7-15(12)20)23-16(25)10-27-18-14(9-22)19(2,3)13(8-21)17(26)24-18/h4-7,11,13H,10H2,1-3H3,(H,23,25)(H,24,26)/t11-,13+/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide has a molecular weight of 402.91 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 8806825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).