2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane

C30H33ClN4OS — CID 144621463

About 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane

2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane (PubChem CID 144621463) has the molecular formula C30H33ClN4OS and a molecular weight of 533.14 g/mol. Its IUPAC name is 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane.

Molecular Properties

• Compound Name: 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
• PubChem CID: 144621463
• Molecular Formula: C30H33ClN4OS
• Molecular Weight: 533.14 g/mol
• Exact Mass: 532.21
• IUPAC Name: 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
• SMILES: CCC.Cc1ccc(NC(=O)c2ccc(N3CCCCCS3)cc2Cl)cc1-c1nccc2ncccc12
• InChI: InChI=1S/C27H25ClN4OS.C3H8/c1-18-7-8-19(16-23(18)26-22-6-5-12-29-25(22)11-13-30-26)31-27(33)21-10-9-20(17-24(21)28)32-14-3-2-4-15-34-32;1-3-2/h5-13,16-17H,2-4,14-15H2,1H3,(H,31,33);3H2,1-2H3
• InChIKey: AZBGHCPSMISYFJ-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.14
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane?

The IUPAC name of 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane (CID 144621463) is 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane.

What is the SMILES notation for 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane?

The canonical SMILES for 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane is CCC.Cc1ccc(NC(=O)c2ccc(N3CCCCCS3)cc2Cl)cc1-c1nccc2ncccc12.

What is the InChIKey of 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane?

The InChIKey is AZBGHCPSMISYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4OS.C3H8/c1-18-7-8-19(16-23(18)26-22-6-5-12-29-25(22)11-13-30-26)31-27(33)21-10-9-20(17-24(21)28)32-14-3-2-4-15-34-32;1-3-2/h5-13,16-17H,2-4,14-15H2,1H3,(H,31,33);3H2,1-2H3.

What are the key properties of 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane?

2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane has a molecular weight of 533.14 g/mol, XLogP of 8.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane is sourced from PubChem (CID 144621463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).