4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide

C18H17N5O3S — CID 7637013

IUPAC4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide
SMILESCC1(C)C(C#N)=C(SCC(=O)Nc2ccc(C(N)=O)cc2)NC(=O)[C@@H]1C#N
InChIInChI=1S/C18H17N5O3S/c1-18(2)12(7-19)16(26)23-17(13(18)8-20)27-9-14(24)22-11-5-3-10(4-6-11)15(21)25/h3-6,12H,9H2,1-2H3,(H2,21,25)(H,22,24)(H,23,26)/t12-/m0/s1
InChIKeyNOQOBPLNOKLFHU-LBPRGKRZSA-N
MW383.43 g/mol
LogP1.49
Rot. Bonds5

About 4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide

4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 7637013) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID7637013
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide
SMILESCC1(C)C(C#N)=C(SCC(=O)Nc2ccc(C(N)=O)cc2)NC(=O)[C@@H]1C#N
InChIInChI=1S/C18H17N5O3S/c1-18(2)12(7-19)16(26)23-17(13(18)8-20)27-9-14(24)22-11-5-3-10(4-6-11)15(21)25/h3-6,12H,9H2,1-2H3,(H2,21,25)(H,22,24)(H,23,26)/t12-/m0/s1
InChIKeyNOQOBPLNOKLFHU-LBPRGKRZSA-N
XLogP1.49
TPSA148.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 729547
2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7613767
N'-[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]benzohydrazide
CID 7613983
N-benzyl-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7613641
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7613760
N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7613685
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7613791
2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7029077
N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
CID 1015301
2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 8806834

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide (CID 7637013) is 4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide is CC1(C)C(C#N)=C(SCC(=O)Nc2ccc(C(N)=O)cc2)NC(=O)[C@@H]1C#N.
What is the InChIKey of 4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is NOQOBPLNOKLFHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-18(2)12(7-19)16(26)23-17(13(18)8-20)27-9-14(24)22-11-5-3-10(4-6-11)15(21)25/h3-6,12H,9H2,1-2H3,(H2,21,25)(H,22,24)(H,23,26)/t12-/m0/s1.
What are the key properties of 4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 383.43 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 7637013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).