2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide

C22H25N3O2S — CID 18171734

IUPAC2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide
SMILESCC(=O)c1cc(C#N)c(SC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)nc1C
InChIInChI=1S/C22H25N3O2S/c1-13-19(14(2)26)11-16(12-23)21(24-13)28-15(3)20(27)25-18-9-7-17(8-10-18)22(4,5)6/h7-11,15H,1-6H3,(H,25,27)
InChIKeyPVATUAGNTWHDSZ-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.88
Rot. Bonds5

About 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide

2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide (PubChem CID 18171734) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide.

Molecular Properties

Compound Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide
PubChem CID18171734
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide
SMILESCC(=O)c1cc(C#N)c(SC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)nc1C
InChIInChI=1S/C22H25N3O2S/c1-13-19(14(2)26)11-16(12-23)21(24-13)28-15(3)20(27)25-18-9-7-17(8-10-18)22(4,5)6/h7-11,15H,1-6H3,(H,25,27)
InChIKeyPVATUAGNTWHDSZ-UHFFFAOYSA-N
XLogP4.88
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-prop-2-enylpropanamide
CID 18091488
(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 30929664
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 18091492
(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide
CID 39806627
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23830489
4-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzamide
CID 2216906
2-amino-5-cyano-6-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55423113
ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate
CID 8602768
2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
CID 55369002
ethyl 6-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 43015227
5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 18171736
2-amino-6-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
CID 25499084

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide?
The IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide (CID 18171734) is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide.
What is the SMILES notation for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide?
The canonical SMILES for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide is CC(=O)c1cc(C#N)c(SC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)nc1C.
What is the InChIKey of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide?
The InChIKey is PVATUAGNTWHDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-13-19(14(2)26)11-16(12-23)21(24-13)28-15(3)20(27)25-18-9-7-17(8-10-18)22(4,5)6/h7-11,15H,1-6H3,(H,25,27).
What are the key properties of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide?
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide has a molecular weight of 395.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide is sourced from PubChem (CID 18171734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).