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

C22H23N3OS — CID 1396364

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccs1
InChIInChI=1S/C22H23N3OS/c26-22(21-7-4-16-27-21)23-19-8-10-20(11-9-19)25-14-12-24(13-15-25)17-18-5-2-1-3-6-18/h1-11,16H,12-15,17H2,(H,23,26)
InChIKeyOIEODRXQXFLPRV-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.32
Rot. Bonds5

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

N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide (PubChem CID 1396364) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
PubChem CID1396364
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccs1
InChIInChI=1S/C22H23N3OS/c26-22(21-7-4-16-27-21)23-19-8-10-20(11-9-19)25-14-12-24(13-15-25)17-18-5-2-1-3-6-18/h1-11,16H,12-15,17H2,(H,23,26)
InChIKeyOIEODRXQXFLPRV-UHFFFAOYSA-N
XLogP4.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.32
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-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide (CID 1396364) is N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccs1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is OIEODRXQXFLPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c26-22(21-7-4-16-27-21)23-19-8-10-20(11-9-19)25-14-12-24(13-15-25)17-18-5-2-1-3-6-18/h1-11,16H,12-15,17H2,(H,23,26).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1396364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).