(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone

C24H25ClN4O3S — CID 2968044

About (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone (PubChem CID 2968044) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
• PubChem CID: 2968044
• Molecular Formula: C24H25ClN4O3S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.13
• IUPAC Name: (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
• SMILES: O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
• InChI: InChI=1S/C24H25ClN4O3S/c25-22-18-6-2-3-7-21(18)33-23(22)24(30)28-14-12-26(13-15-28)17-8-9-19(29(31)32)20(16-17)27-10-4-1-5-11-27/h2-3,6-9,16H,1,4-5,10-15H2
• InChIKey: HHXUQESJRMARQL-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 69.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.01
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone?

The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone (CID 2968044) is (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone?

The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone is O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1.

What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone?

The InChIKey is HHXUQESJRMARQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c25-22-18-6-2-3-7-21(18)33-23(22)24(30)28-14-12-26(13-15-28)17-8-9-19(29(31)32)20(16-17)27-10-4-1-5-11-27/h2-3,6-9,16H,1,4-5,10-15H2.

What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone?

(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone has a molecular weight of 485.01 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2968044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).