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

C29H37ClN6O3S — CID 46902684

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

2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46902684) has the molecular formula C29H37ClN6O3S and a molecular weight of 585.17 g/mol. Its IUPAC name is 2-[[4-(6-chloro-3-pyridinyl)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-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902684
• Molecular Formula: C29H37ClN6O3S
• Molecular Weight: 585.17 g/mol
• Exact Mass: 584.23
• IUPAC Name: 2-[[4-(6-chloro-3-pyridinyl)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)nc2)cc1
• InChI: InChI=1S/C29H37ClN6O3S/c1-21(2)28-29(37)34(19-26-20-35(33-32-26)17-22-6-4-3-5-7-22)14-15-40(38,39)36(28)18-23-8-10-24(11-9-23)25-12-13-27(30)31-16-25/h8-13,16,20-22,28H,3-7,14-15,17-19H2,1-2H3
• InChIKey: SVCRRZWVGDMNJA-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 101.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.17
LogP ≤ 5	4.77
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 2-[[4-(6-chloro-3-pyridinyl)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-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46902684) is 2-[[4-(6-chloro-3-pyridinyl)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-(6-chloro-3-pyridinyl)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-(6-chloro-3-pyridinyl)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)nc2)cc1.

What is the InChIKey of 2-[[4-(6-chloro-3-pyridinyl)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 SVCRRZWVGDMNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O3S/c1-21(2)28-29(37)34(19-26-20-35(33-32-26)17-22-6-4-3-5-7-22)14-15-40(38,39)36(28)18-23-8-10-24(11-9-23)25-12-13-27(30)31-16-25/h8-13,16,20-22,28H,3-7,14-15,17-19H2,1-2H3.

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

2-[[4-(6-chloro-3-pyridinyl)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 585.17 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(6-chloro-3-pyridinyl)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 46902684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).