N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide

C28H40N2O2S — CID 123689945

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide (PubChem CID 123689945) has the molecular formula C28H40N2O2S and a molecular weight of 468.71 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide
• PubChem CID: 123689945
• Molecular Formula: C28H40N2O2S
• Molecular Weight: 468.71 g/mol
• Exact Mass: 468.28
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide
• SMILES: CC=C(c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(C(C)C(C)C)CC1
• InChI: InChI=1S/C28H40N2O2S/c1-8-23(22-11-9-21(10-12-22)19(6)16(2)3)26-20(7)25(15-33-26)27(31)29-14-24-17(4)13-18(5)30-28(24)32/h8,13,15-16,19,21-22H,9-12,14H2,1-7H3,(H,29,31)(H,30,32)
• InChIKey: QHKXSERIPPAORY-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 61.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.71
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide (CID 123689945) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide is CC=C(c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(C(C)C(C)C)CC1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide?

The InChIKey is QHKXSERIPPAORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2S/c1-8-23(22-11-9-21(10-12-22)19(6)16(2)3)26-20(7)25(15-33-26)27(31)29-14-24-17(4)13-18(5)30-28(24)32/h8,13,15-16,19,21-22H,9-12,14H2,1-7H3,(H,29,31)(H,30,32).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide has a molecular weight of 468.71 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide is sourced from PubChem (CID 123689945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).