N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide

C27H40N6O2S — CID 126595706

About N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide

N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide (PubChem CID 126595706) has the molecular formula C27H40N6O2S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide
• PubChem CID: 126595706
• Molecular Formula: C27H40N6O2S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.29
• IUPAC Name: N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide
• SMILES: C=C1CC(n2c(C)nnc2C(C)C)CCN1CC[C@H](NC(=O)C1CCCCC1)c1ccc(NC=O)s1
• InChI: InChI=1S/C27H40N6O2S/c1-18(2)26-31-30-20(4)33(26)22-12-14-32(19(3)16-22)15-13-23(24-10-11-25(36-24)28-17-34)29-27(35)21-8-6-5-7-9-21/h10-11,17-18,21-23H,3,5-9,12-16H2,1-2,4H3,(H,28,34)(H,29,35)/t22?,23-/m0/s1
• InChIKey: KPFZWVAMKBGXQJ-WCSIJFPASA-N
• XLogP: 5.32
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide?

The IUPAC name of N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide (CID 126595706) is N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide?

The canonical SMILES for N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide is C=C1CC(n2c(C)nnc2C(C)C)CCN1CC[C@H](NC(=O)C1CCCCC1)c1ccc(NC=O)s1.

What is the InChIKey of N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide?

The InChIKey is KPFZWVAMKBGXQJ-WCSIJFPASA-N. The full InChI is InChI=1S/C27H40N6O2S/c1-18(2)26-31-30-20(4)33(26)22-12-14-32(19(3)16-22)15-13-23(24-10-11-25(36-24)28-17-34)29-27(35)21-8-6-5-7-9-21/h10-11,17-18,21-23H,3,5-9,12-16H2,1-2,4H3,(H,28,34)(H,29,35)/t22?,23-/m0/s1.

What are the key properties of N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide?

N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide has a molecular weight of 512.72 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-formamidothiophen-2-yl)-3-[2-methylidene-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 126595706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).