2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C30H34N4O4S — CID 23107427

About 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 23107427) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 23107427
• Molecular Formula: C30H34N4O4S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.23
• IUPAC Name: 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(/C=N/NC(=O)c2c(NC(=O)c3cccc(CN4CCC(O)CC4)c3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C30H34N4O4S/c1-38-24-11-9-20(10-12-24)18-31-33-29(37)27-25-7-2-3-8-26(25)39-30(27)32-28(36)22-6-4-5-21(17-22)19-34-15-13-23(35)14-16-34/h4-6,9-12,17-18,23,35H,2-3,7-8,13-16,19H2,1H3,(H,32,36)(H,33,37)/b31-18+
• InChIKey: ZXIVOPVNMHALCX-FDAWAROLSA-N
• XLogP: 4.61
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 23107427) is 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(/C=N/NC(=O)c2c(NC(=O)c3cccc(CN4CCC(O)CC4)c3)sc3c2CCCC3)cc1.

What is the InChIKey of 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is ZXIVOPVNMHALCX-FDAWAROLSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-38-24-11-9-20(10-12-24)18-31-33-29(37)27-25-7-2-3-8-26(25)39-30(27)32-28(36)22-6-4-5-21(17-22)19-34-15-13-23(35)14-16-34/h4-6,9-12,17-18,23,35H,2-3,7-8,13-16,19H2,1H3,(H,32,36)(H,33,37)/b31-18+.

What are the key properties of 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 23107427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).