(1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium

C26H37NO3SV — CID 144574324

About (1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium

(1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium (PubChem CID 144574324) has the molecular formula C26H37NO3SV and a molecular weight of 494.60 g/mol. Its IUPAC name is (1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium.

Molecular Properties

• Compound Name: (1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium
• PubChem CID: 144574324
• Molecular Formula: C26H37NO3SV
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.19
• IUPAC Name: (1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium
• SMILES: COC1(OC)CCC(N(C(=O)[C@H]2CC=C(C)CC2)c2csc(C#CC(C)(C)C)c2)CC1.[V]
• InChI: InChI=1S/C26H37NO3S.V/c1-19-7-9-20(10-8-19)24(28)27(21-11-15-26(29-5,30-6)16-12-21)22-17-23(31-18-22)13-14-25(2,3)4;/h7,17-18,20-21H,8-12,15-16H2,1-6H3;/t20-;/m0./s1
• InChIKey: QCLXTGHFCWPHOE-BDQAORGHSA-N
• XLogP: 6.15
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium?

The IUPAC name of (1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium (CID 144574324) is (1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium.

What is the SMILES notation for (1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium?

The canonical SMILES for (1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium is COC1(OC)CCC(N(C(=O)[C@H]2CC=C(C)CC2)c2csc(C#CC(C)(C)C)c2)CC1.[V].

What is the InChIKey of (1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium?

The InChIKey is QCLXTGHFCWPHOE-BDQAORGHSA-N. The full InChI is InChI=1S/C26H37NO3S.V/c1-19-7-9-20(10-8-19)24(28)27(21-11-15-26(29-5,30-6)16-12-21)22-17-23(31-18-22)13-14-25(2,3)4;/h7,17-18,20-21H,8-12,15-16H2,1-6H3;/t20-;/m0./s1.

What are the key properties of (1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium?

(1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium has a molecular weight of 494.60 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-(4,4-dimethoxycyclohexyl)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methylcyclohex-3-ene-1-carboxamide;vanadium is sourced from PubChem (CID 144574324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).