3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one

C21H23N3OS — CID 52952099

IUPAC3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one
SMILESNc1ccc(N2CCN(CCC(=O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C21H23N3OS/c22-16-5-7-17(8-6-16)24-13-11-23(12-14-24)10-9-20(25)19-15-26-21-4-2-1-3-18(19)21/h1-8,15H,9-14,22H2
InChIKeyXRFFCWCDPLMTBD-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.88
Rot. Bonds5

About 3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one

3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one (PubChem CID 52952099) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one
PubChem CID52952099
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one
SMILESNc1ccc(N2CCN(CCC(=O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C21H23N3OS/c22-16-5-7-17(8-6-16)24-13-11-23(12-14-24)10-9-20(25)19-15-26-21-4-2-1-3-18(19)21/h1-8,15H,9-14,22H2
InChIKeyXRFFCWCDPLMTBD-UHFFFAOYSA-N
XLogP3.88
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1-benzothiophene-2-carboxamide
CID 122183774
N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155566355
(4-Phenylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685850
3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 1086050
4-(1-Benzothien-3-ylcarbonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 2932638
N-[4-(4-phenylpiperazin-1-yl)butyl]-4-thiophen-3-ylbenzamide
CID 155567045
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide
CID 979496
1-(1-Benzothien-3-ylcarbonyl)-4-(2,5-dimethylphenyl)piperazine
CID 995502
4-Fluoro-N-{4-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-phenyl}-benzamide
CID 1088840
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 2950400
N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 3161408
1-Phenyl-4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)piperazine
CID 3239124

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one?
The IUPAC name of 3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one (CID 52952099) is 3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one.
What is the SMILES notation for 3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one?
The canonical SMILES for 3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one is Nc1ccc(N2CCN(CCC(=O)c3csc4ccccc34)CC2)cc1.
What is the InChIKey of 3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one?
The InChIKey is XRFFCWCDPLMTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c22-16-5-7-17(8-6-16)24-13-11-23(12-14-24)10-9-20(25)19-15-26-21-4-2-1-3-18(19)21/h1-8,15H,9-14,22H2.
What are the key properties of 3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one?
3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one has a molecular weight of 365.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one is sourced from PubChem (CID 52952099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).