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

C23H23N3O3S — CID 1088841

IUPAC3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1
InChIInChI=1S/C23H23N3O3S/c1-29-20-5-2-4-17(16-20)22(27)24-18-7-9-19(10-8-18)25-11-13-26(14-12-25)23(28)21-6-3-15-30-21/h2-10,15-16H,11-14H2,1H3,(H,24,27)
InChIKeyWQGZHPROJLLTMO-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.97
Rot. Bonds5

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

3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 1088841) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
PubChem CID1088841
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1
InChIInChI=1S/C23H23N3O3S/c1-29-20-5-2-4-17(16-20)22(27)24-18-7-9-19(10-8-18)25-11-13-26(14-12-25)23(28)21-6-3-15-30-21/h2-10,15-16H,11-14H2,1H3,(H,24,27)
InChIKeyWQGZHPROJLLTMO-UHFFFAOYSA-N
XLogP3.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (CID 1088841) is 3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1.
What is the InChIKey of 3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is WQGZHPROJLLTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-29-20-5-2-4-17(16-20)22(27)24-18-7-9-19(10-8-18)25-11-13-26(14-12-25)23(28)21-6-3-15-30-21/h2-10,15-16H,11-14H2,1H3,(H,24,27).
What are the key properties of 3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 421.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 1088841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).