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

C29H43N5O3S — CID 46902637

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

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46902637) has the molecular formula C29H43N5O3S and a molecular weight of 541.76 g/mol. Its IUPAC name is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902637
• Molecular Formula: C29H43N5O3S
• Molecular Weight: 541.76 g/mol
• Exact Mass: 541.31
• IUPAC Name: 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• SMILES: CCC/C=C/c1ccc(CN2C(C(C)C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1
• InChI: InChI=1S/C29H43N5O3S/c1-4-5-7-10-24-13-15-26(16-14-24)20-34-28(23(2)3)29(35)32(17-18-38(34,36)37)21-27-22-33(31-30-27)19-25-11-8-6-9-12-25/h7,10,13-16,22-23,25,28H,4-6,8-9,11-12,17-21H2,1-3H3/b10-7+
• InChIKey: RRRPHCMRJVEZHE-JXMROGBWSA-N
• XLogP: 4.87
• TPSA: 88.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.76
LogP ≤ 5	4.87
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]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one?

The IUPAC name of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46902637) is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

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

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

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

The InChIKey is RRRPHCMRJVEZHE-JXMROGBWSA-N. The full InChI is InChI=1S/C29H43N5O3S/c1-4-5-7-10-24-13-15-26(16-14-24)20-34-28(23(2)3)29(35)32(17-18-38(34,36)37)21-27-22-33(31-30-27)19-25-11-8-6-9-12-25/h7,10,13-16,22-23,25,28H,4-6,8-9,11-12,17-21H2,1-3H3/b10-7+.

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

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one has a molecular weight of 541.76 g/mol, XLogP of 4.87, 10 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]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).