1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone

C16H19N3OS — CID 43461699

IUPAC1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone
SMILESNc1cccc(N2CCN(C(=O)Cc3ccsc3)CC2)c1
InChIInChI=1S/C16H19N3OS/c17-14-2-1-3-15(11-14)18-5-7-19(8-6-18)16(20)10-13-4-9-21-12-13/h1-4,9,11-12H,5-8,10,17H2
InChIKeyBNRWCSOCYJXZDJ-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.22
Rot. Bonds3

About 1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone

1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 43461699) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone
PubChem CID43461699
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone
SMILESNc1cccc(N2CCN(C(=O)Cc3ccsc3)CC2)c1
InChIInChI=1S/C16H19N3OS/c17-14-2-1-3-15(11-14)18-5-7-19(8-6-18)16(20)10-13-4-9-21-12-13/h1-4,9,11-12H,5-8,10,17H2
InChIKeyBNRWCSOCYJXZDJ-UHFFFAOYSA-N
XLogP2.22
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
4-(2-thiophen-3-ylacetyl)piperazine-1-sulfonamide
CID 61129944
2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826832
2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 56853139
4-(3-aminophenyl)-N,N-diethylpiperazine-1-carboxamide
CID 79153554
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide
CID 63339604
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 77088988
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-(3-aminophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 43461708
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]butanenitrile
CID 63337816
1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 121200714

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone (CID 43461699) is 1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone is Nc1cccc(N2CCN(C(=O)Cc3ccsc3)CC2)c1.
What is the InChIKey of 1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is BNRWCSOCYJXZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c17-14-2-1-3-15(11-14)18-5-7-19(8-6-18)16(20)10-13-4-9-21-12-13/h1-4,9,11-12H,5-8,10,17H2.
What are the key properties of 1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone?
1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 301.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 43461699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).