5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one

C32H43N5O3S — CID 46903106

About 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46903106) has the molecular formula C32H43N5O3S and a molecular weight of 577.80 g/mol. Its IUPAC name is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• PubChem CID: 46903106
• Molecular Formula: C32H43N5O3S
• Molecular Weight: 577.80 g/mol
• Exact Mass: 577.31
• IUPAC Name: 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• SMILES: Cc1ccc(-c2ccc(CN3C(CC(C)C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)cc1
• InChI: InChI=1S/C32H43N5O3S/c1-24(2)19-31-32(38)35(22-30-23-36(34-33-30)20-26-7-5-4-6-8-26)17-18-41(39,40)37(31)21-27-11-15-29(16-12-27)28-13-9-25(3)10-14-28/h9-16,23-24,26,31H,4-8,17-22H2,1-3H3
• InChIKey: XGNYBICRIGJGHU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 88.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.80
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The IUPAC name of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46903106) is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

What is the SMILES notation for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The canonical SMILES for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is Cc1ccc(-c2ccc(CN3C(CC(C)C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)cc1.

What is the InChIKey of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The InChIKey is XGNYBICRIGJGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O3S/c1-24(2)19-31-32(38)35(22-30-23-36(34-33-30)20-26-7-5-4-6-8-26)17-18-41(39,40)37(31)21-27-11-15-29(16-12-27)28-13-9-25(3)10-14-28/h9-16,23-24,26,31H,4-8,17-22H2,1-3H3.

What are the key properties of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 577.80 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46903106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).