N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide

C22H21N3O2S — CID 3161408

IUPACN-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccs1
InChIInChI=1S/C22H21N3O2S/c26-21(20-7-4-16-28-20)23-18-8-10-19(11-9-18)24-12-14-25(15-13-24)22(27)17-5-2-1-3-6-17/h1-11,16H,12-15H2,(H,23,26)
InChIKeyXGFFZBAMMADNPA-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.96
Rot. Bonds4

About N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide

N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide (PubChem CID 3161408) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
PubChem CID3161408
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccs1
InChIInChI=1S/C22H21N3O2S/c26-21(20-7-4-16-28-20)23-18-8-10-19(11-9-18)24-12-14-25(15-13-24)22(27)17-5-2-1-3-6-17/h1-11,16H,12-15H2,(H,23,26)
InChIKeyXGFFZBAMMADNPA-UHFFFAOYSA-N
XLogP3.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide (CID 3161408) is N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccs1.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is XGFFZBAMMADNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c26-21(20-7-4-16-28-20)23-18-8-10-19(11-9-18)24-12-14-25(15-13-24)22(27)17-5-2-1-3-6-17/h1-11,16H,12-15H2,(H,23,26).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 3161408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).