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

C27H33N3O3S — CID 143131187

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

N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 143131187) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 143131187
• Molecular Formula: C27H33N3O3S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.22
• IUPAC Name: N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CC(C)Oc1ccc(CN2C(=O)c3cc4sccc4n3CC2C(=O)NC2CCCCC2C)cc1
• InChI: InChI=1S/C27H33N3O3S/c1-17(2)33-20-10-8-19(9-11-20)15-30-24(26(31)28-21-7-5-4-6-18(21)3)16-29-22-12-13-34-25(22)14-23(29)27(30)32/h8-14,17-18,21,24H,4-7,15-16H2,1-3H3,(H,28,31)
• InChIKey: FMWVDVAXUYYZQO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 143131187) is N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-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-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CC(C)Oc1ccc(CN2C(=O)c3cc4sccc4n3CC2C(=O)NC2CCCCC2C)cc1.

What is the InChIKey of N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is FMWVDVAXUYYZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-17(2)33-20-10-8-19(9-11-20)15-30-24(26(31)28-21-7-5-4-6-18(21)3)16-29-22-12-13-34-25(22)14-23(29)27(30)32/h8-14,17-18,21,24H,4-7,15-16H2,1-3H3,(H,28,31).

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

N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 143131187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).