5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one

C30H39FN6O3S — CID 46902664

About 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46902664) has the molecular formula C30H39FN6O3S and a molecular weight of 582.75 g/mol. Its IUPAC name is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)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-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902664
• Molecular Formula: C30H39FN6O3S
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.28
• IUPAC Name: 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• SMILES: CC(C)CC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1
• InChI: InChI=1S/C30H39FN6O3S/c1-22(2)16-28-30(38)35(20-27-21-36(34-33-27)18-23-6-4-3-5-7-23)14-15-41(39,40)37(28)19-24-8-10-25(11-9-24)26-12-13-29(31)32-17-26/h8-13,17,21-23,28H,3-7,14-16,18-20H2,1-2H3
• InChIKey: VJAHZWCVZFVXDH-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 101.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)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-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46902664) is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)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-(6-fluoro-3-pyridinyl)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-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is CC(C)CC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1.

What is the InChIKey of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The InChIKey is VJAHZWCVZFVXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O3S/c1-22(2)16-28-30(38)35(20-27-21-36(34-33-27)18-23-6-4-3-5-7-23)14-15-41(39,40)37(28)19-24-8-10-25(11-9-24)26-12-13-29(31)32-17-26/h8-13,17,21-23,28H,3-7,14-16,18-20H2,1-2H3.

What are the key properties of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 582.75 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).