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

C34H40FN5O2S — CID 23108092

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

N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 23108092) has the molecular formula C34H40FN5O2S and a molecular weight of 601.79 g/mol. Its IUPAC name is N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 23108092
• Molecular Formula: C34H40FN5O2S
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.29
• IUPAC Name: N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-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(N3CCCCC3)CC2)c1
• InChI: InChI=1S/C34H40FN5O2S/c35-27-11-7-8-24(21-27)22-36-38-33(42)31-29-12-2-3-13-30(29)43-34(31)37-32(41)26-10-6-9-25(20-26)23-39-18-14-28(15-19-39)40-16-4-1-5-17-40/h6-11,20-22,28H,1-5,12-19,23H2,(H,37,41)(H,38,42)/b36-22+
• InChIKey: VLGXZTPKONVPSC-HPNXWYHWSA-N
• XLogP: 6.23
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 23108092) is N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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(N3CCCCC3)CC2)c1.

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

The InChIKey is VLGXZTPKONVPSC-HPNXWYHWSA-N. The full InChI is InChI=1S/C34H40FN5O2S/c35-27-11-7-8-24(21-27)22-36-38-33(42)31-29-12-2-3-13-30(29)43-34(31)37-32(41)26-10-6-9-25(20-26)23-39-18-14-28(15-19-39)40-16-4-1-5-17-40/h6-11,20-22,28H,1-5,12-19,23H2,(H,37,41)(H,38,42)/b36-22+.

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

N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 601.79 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 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-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 23108092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).