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

C33H43N5O4S — CID 45479951

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

2-[[4-(3-acetylphenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 45479951) has the molecular formula C33H43N5O4S and a molecular weight of 605.81 g/mol. Its IUPAC name is 2-[[4-(3-acetylphenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 2-[[4-(3-acetylphenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• PubChem CID: 45479951
• Molecular Formula: C33H43N5O4S
• Molecular Weight: 605.81 g/mol
• Exact Mass: 605.30
• IUPAC Name: 2-[[4-(3-acetylphenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• SMILES: CC(=O)c1cccc(-c2ccc(CN3C(CC(C)C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)c1
• InChI: InChI=1S/C33H43N5O4S/c1-24(2)18-32-33(40)36(22-31-23-37(35-34-31)20-26-8-5-4-6-9-26)16-17-43(41,42)38(32)21-27-12-14-28(15-13-27)30-11-7-10-29(19-30)25(3)39/h7,10-15,19,23-24,26,32H,4-6,8-9,16-18,20-22H2,1-3H3
• InChIKey: JRQHFJHQQAALBQ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 105.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.81
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(3-acetylphenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 45479951) is 2-[[4-(3-acetylphenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

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

The canonical SMILES for 2-[[4-(3-acetylphenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is CC(=O)c1cccc(-c2ccc(CN3C(CC(C)C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)c1.

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

The InChIKey is JRQHFJHQQAALBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O4S/c1-24(2)18-32-33(40)36(22-31-23-37(35-34-31)20-26-8-5-4-6-9-26)16-17-43(41,42)38(32)21-27-12-14-28(15-13-27)30-11-7-10-29(19-30)25(3)39/h7,10-15,19,23-24,26,32H,4-6,8-9,16-18,20-22H2,1-3H3.

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

2-[[4-(3-acetylphenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 605.81 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-acetylphenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 45479951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).