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

C30H38ClN5O3S — CID 46903014

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

2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46903014) has the molecular formula C30H38ClN5O3S and a molecular weight of 584.19 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• PubChem CID: 46903014
• Molecular Formula: C30H38ClN5O3S
• Molecular Weight: 584.19 g/mol
• Exact Mass: 583.24
• IUPAC Name: 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• SMILES: CC(C)C1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H38ClN5O3S/c1-22(2)29-30(37)34(20-28-21-35(33-32-28)18-23-6-4-3-5-7-23)16-17-40(38,39)36(29)19-24-8-10-25(11-9-24)26-12-14-27(31)15-13-26/h8-15,21-23,29H,3-7,16-20H2,1-2H3
• InChIKey: SEALRHOULZXDKN-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 88.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.19
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46903014) is 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is CC(C)C1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1.

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

The InChIKey is SEALRHOULZXDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O3S/c1-22(2)29-30(37)34(20-28-21-35(33-32-28)18-23-6-4-3-5-7-23)16-17-40(38,39)36(29)19-24-8-10-25(11-9-24)26-12-14-27(31)15-13-26/h8-15,21-23,29H,3-7,16-20H2,1-2H3.

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

2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one has a molecular weight of 584.19 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46903014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).