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

C30H33FN4O3S — CID 23107722

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

N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 23107722) has the molecular formula C30H33FN4O3S and a molecular weight of 548.68 g/mol. Its IUPAC name is N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 23107722
• Molecular Formula: C30H33FN4O3S
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.23
• IUPAC Name: N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(Nc1sc2c(c1C(=O)N/N=C/c1cccc(F)c1)CCCC2)c1cccc(CN2CCC(CO)CC2)c1
• InChI: InChI=1S/C30H33FN4O3S/c31-24-8-4-5-21(16-24)17-32-34-29(38)27-25-9-1-2-10-26(25)39-30(27)33-28(37)23-7-3-6-22(15-23)18-35-13-11-20(19-36)12-14-35/h3-8,15-17,20,36H,1-2,9-14,18-19H2,(H,33,37)(H,34,38)/b32-17+
• InChIKey: ACGIDHYWWPTKIN-VTNSRFBWSA-N
• XLogP: 4.99
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 23107722) is N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1sc2c(c1C(=O)N/N=C/c1cccc(F)c1)CCCC2)c1cccc(CN2CCC(CO)CC2)c1.

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

The InChIKey is ACGIDHYWWPTKIN-VTNSRFBWSA-N. The full InChI is InChI=1S/C30H33FN4O3S/c31-24-8-4-5-21(16-24)17-32-34-29(38)27-25-9-1-2-10-26(25)39-30(27)33-28(37)23-7-3-6-22(15-23)18-35-13-11-20(19-36)12-14-35/h3-8,15-17,20,36H,1-2,9-14,18-19H2,(H,33,37)(H,34,38)/b32-17+.

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

N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 23107722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).