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

C20H27N3O3S — CID 22514646

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

N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514646) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22514646
• Molecular Formula: C20H27N3O3S
• Molecular Weight: 389.52 g/mol
• Exact Mass: 389.18
• IUPAC Name: N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: COCCCN1C(=O)c2cc3sccc3n2CC1(C)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H27N3O3S/c1-20(19(25)21-14-6-3-4-7-14)13-22-15-8-11-27-17(15)12-16(22)18(24)23(20)9-5-10-26-2/h8,11-12,14H,3-7,9-10,13H2,1-2H3,(H,21,25)
• InChIKey: JAFIATAKHGCVOW-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.52
LogP ≤ 5	3.01
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 N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514646) is N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-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 N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is COCCCN1C(=O)c2cc3sccc3n2CC1(C)C(=O)NC1CCCC1.

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

The InChIKey is JAFIATAKHGCVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-20(19(25)21-14-6-3-4-7-14)13-22-15-8-11-27-17(15)12-16(22)18(24)23(20)9-5-10-26-2/h8,11-12,14H,3-7,9-10,13H2,1-2H3,(H,21,25).

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

N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-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 389.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-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 22514646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).