N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H32N4O3S — CID 126280701

About N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126280701) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126280701
• Molecular Formula: C29H32N4O3S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.22
• IUPAC Name: N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c(N=Cc3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C29H32N4O3S/c1-19-7-9-22(10-8-19)31-28(34)27-24-5-3-4-6-26(24)37-29(27)30-18-21-17-23(33(35)36)11-12-25(21)32-15-13-20(2)14-16-32/h7-12,17-18,20H,3-6,13-16H2,1-2H3,(H,31,34)
• InChIKey: PGXGRTFEZBVQDT-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 87.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126280701) is N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(N=Cc3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)sc3c2CCCC3)cc1.

What is the InChIKey of N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is PGXGRTFEZBVQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-19-7-9-22(10-8-19)31-28(34)27-24-5-3-4-6-26(24)37-29(27)30-18-21-17-23(33(35)36)11-12-25(21)32-15-13-20(2)14-16-32/h7-12,17-18,20H,3-6,13-16H2,1-2H3,(H,31,34).

What are the key properties of N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 516.67 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126280701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).