4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide

C29H26ClN3O3S — CID 157041394

About 4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide

4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 157041394) has the molecular formula C29H26ClN3O3S and a molecular weight of 532.07 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
• PubChem CID: 157041394
• Molecular Formula: C29H26ClN3O3S
• Molecular Weight: 532.07 g/mol
• Exact Mass: 531.14
• IUPAC Name: 4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(OCc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C29H26ClN3O3S/c30-23-4-1-3-21(19-23)20-36-26-12-6-22(7-13-26)28(34)31-24-8-10-25(11-9-24)32-14-16-33(17-15-32)29(35)27-5-2-18-37-27/h1-13,18-19H,14-17,20H2,(H,31,34)
• InChIKey: OJQOEUFRIFDEBX-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.07
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?

The IUPAC name of 4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (CID 157041394) is 4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.

What is the SMILES notation for 4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?

The canonical SMILES for 4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(OCc2cccc(Cl)c2)cc1.

What is the InChIKey of 4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?

The InChIKey is OJQOEUFRIFDEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O3S/c30-23-4-1-3-21(19-23)20-36-26-12-6-22(7-13-26)28(34)31-24-8-10-25(11-9-24)32-14-16-33(17-15-32)29(35)27-5-2-18-37-27/h1-13,18-19H,14-17,20H2,(H,31,34).

What are the key properties of 4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?

4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 532.07 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 157041394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).