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

C30H45N5O3S — CID 46902642

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

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one (PubChem CID 46902642) has the molecular formula C30H45N5O3S and a molecular weight of 555.79 g/mol. Its IUPAC name is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902642
• Molecular Formula: C30H45N5O3S
• Molecular Weight: 555.79 g/mol
• Exact Mass: 555.32
• IUPAC Name: 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
• SMILES: CCC/C=C/c1ccc(CN2C(CC(C)C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1
• InChI: InChI=1S/C30H45N5O3S/c1-4-5-7-10-25-13-15-27(16-14-25)21-35-29(19-24(2)3)30(36)33(17-18-39(35,37)38)22-28-23-34(32-31-28)20-26-11-8-6-9-12-26/h7,10,13-16,23-24,26,29H,4-6,8-9,11-12,17-22H2,1-3H3/b10-7+
• InChIKey: XHLBAMQNTPWUDL-JXMROGBWSA-N
• XLogP: 5.26
• TPSA: 88.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.79
LogP ≤ 5	5.26
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]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one?

The IUPAC name of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one (CID 46902642) is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one.

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

The canonical SMILES for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one is CCC/C=C/c1ccc(CN2C(CC(C)C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1.

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

The InChIKey is XHLBAMQNTPWUDL-JXMROGBWSA-N. The full InChI is InChI=1S/C30H45N5O3S/c1-4-5-7-10-25-13-15-27(16-14-25)21-35-29(19-24(2)3)30(36)33(17-18-39(35,37)38)22-28-23-34(32-31-28)20-26-11-8-6-9-12-26/h7,10,13-16,23-24,26,29H,4-6,8-9,11-12,17-22H2,1-3H3/b10-7+.

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

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one has a molecular weight of 555.79 g/mol, XLogP of 5.26, 11 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]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).