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

C27H35ClN6O5S — CID 46902685

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

2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46902685) has the molecular formula C27H35ClN6O5S and a molecular weight of 591.13 g/mol. Its IUPAC name is 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• PubChem CID: 46902685
• Molecular Formula: C27H35ClN6O5S
• Molecular Weight: 591.13 g/mol
• Exact Mass: 590.21
• IUPAC Name: 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• SMILES: COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)nc4)cc3)C(CC(C)C)C2=O)nn1
• InChI: InChI=1S/C27H35ClN6O5S/c1-20(2)14-25-27(35)32(17-24-18-33(31-30-24)10-12-39-19-38-3)11-13-40(36,37)34(25)16-21-4-6-22(7-5-21)23-8-9-26(28)29-15-23/h4-9,15,18,20,25H,10-14,16-17,19H2,1-3H3
• InChIKey: HAROCCLCNNEWPN-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 119.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.13
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The IUPAC name of 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46902685) is 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

What is the SMILES notation for 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The canonical SMILES for 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)nc4)cc3)C(CC(C)C)C2=O)nn1.

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

The InChIKey is HAROCCLCNNEWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O5S/c1-20(2)14-25-27(35)32(17-24-18-33(31-30-24)10-12-39-19-38-3)11-13-40(36,37)34(25)16-21-4-6-22(7-5-21)23-8-9-26(28)29-15-23/h4-9,15,18,20,25H,10-14,16-17,19H2,1-3H3.

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

2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 591.13 g/mol, XLogP of 3.20, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).