[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C24H27N5O5S2 — CID 43981778

About [4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43981778) has the molecular formula C24H27N5O5S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is [4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 43981778
• Molecular Formula: C24H27N5O5S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.15
• IUPAC Name: [4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• SMILES: CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4nc5ccc([N+](=O)[O-])cc5s4)CC3)cc2)CC1
• InChI: InChI=1S/C24H27N5O5S2/c1-17-8-10-28(11-9-17)36(33,34)20-5-2-18(3-6-20)23(30)26-12-14-27(15-13-26)24-25-21-7-4-19(29(31)32)16-22(21)35-24/h2-7,16-17H,8-15H2,1H3
• InChIKey: WEJWJOFDQGSRCU-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 116.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43981778) is [4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4nc5ccc([N+](=O)[O-])cc5s4)CC3)cc2)CC1.

What is the InChIKey of [4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The InChIKey is WEJWJOFDQGSRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S2/c1-17-8-10-28(11-9-17)36(33,34)20-5-2-18(3-6-20)23(30)26-12-14-27(15-13-26)24-25-21-7-4-19(29(31)32)16-22(21)35-24/h2-7,16-17H,8-15H2,1H3.

What are the key properties of [4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 529.64 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43981778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).