N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C27H42N4O2S — CID 46271512

About N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 46271512) has the molecular formula C27H42N4O2S and a molecular weight of 486.73 g/mol. Its IUPAC name is N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-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-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 46271512
• Molecular Formula: C27H42N4O2S
• Molecular Weight: 486.73 g/mol
• Exact Mass: 486.30
• IUPAC Name: N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCCN(CCC)CCN1C(=O)c2cc3sc(CC)cc3n2CC1(C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C27H42N4O2S/c1-5-13-29(14-6-2)15-16-31-25(32)23-18-24-22(17-21(7-3)34-24)30(23)19-27(31,4)26(33)28-20-11-9-8-10-12-20/h17-18,20H,5-16,19H2,1-4H3,(H,28,33)
• InChIKey: JHTSMBXJUCNDOT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.73
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-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-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 46271512) is N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-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-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-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-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCCN(CCC)CCN1C(=O)c2cc3sc(CC)cc3n2CC1(C)C(=O)NC1CCCCC1.

What is the InChIKey of N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-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 JHTSMBXJUCNDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O2S/c1-5-13-29(14-6-2)15-16-31-25(32)23-18-24-22(17-21(7-3)34-24)30(23)19-27(31,4)26(33)28-20-11-9-8-10-12-20/h17-18,20H,5-16,19H2,1-4H3,(H,28,33).

What are the key properties of N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-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 486.73 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-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 46271512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).