N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide

C24H24N4O4S2 — CID 29070314

About N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 29070314) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 29070314
• Molecular Formula: C24H24N4O4S2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.12
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2c1
• InChI: InChI=1S/C24H24N4O4S2/c1-16-3-5-19-21(13-16)34-24(25-19)27(8-2-7-26-9-11-32-12-10-26)23(29)22-15-17-14-18(28(30)31)4-6-20(17)33-22/h3-6,13-15H,2,7-12H2,1H3
• InChIKey: IYEIKFOEDAVATB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 88.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.10
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 N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide (CID 29070314) is N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide is Cc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is IYEIKFOEDAVATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-16-3-5-19-21(13-16)34-24(25-19)27(8-2-7-26-9-11-32-12-10-26)23(29)22-15-17-14-18(28(30)31)4-6-20(17)33-22/h3-6,13-15H,2,7-12H2,1H3.

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 29070314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).