10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C21H29N3O3S — CID 143131182

About 10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 143131182) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: 10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 143131182
• Molecular Formula: C21H29N3O3S
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.19
• IUPAC Name: 10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: COCCCN1C(=O)c2cc3sccc3n2CC1C(=O)NC1CCCCC1C
• InChI: InChI=1S/C21H29N3O3S/c1-14-6-3-4-7-15(14)22-20(25)18-13-24-16-8-11-28-19(16)12-17(24)21(26)23(18)9-5-10-27-2/h8,11-12,14-15,18H,3-7,9-10,13H2,1-2H3,(H,22,25)
• InChIKey: WFOVYTQFYNSCME-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of 10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 143131182) is 10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for 10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for 10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is COCCCN1C(=O)c2cc3sccc3n2CC1C(=O)NC1CCCCC1C.

What is the InChIKey of 10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is WFOVYTQFYNSCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-14-6-3-4-7-15(14)22-20(25)18-13-24-16-8-11-28-19(16)12-17(24)21(26)23(18)9-5-10-27-2/h8,11-12,14-15,18H,3-7,9-10,13H2,1-2H3,(H,22,25).

What are the key properties of 10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-methoxypropyl)-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 143131182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).