3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one

C18H21N3O2S — CID 120608216

IUPAC3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H21N3O2S/c19-15-5-2-1-4-14(15)7-8-17(22)20-9-11-21(12-10-20)18(23)16-6-3-13-24-16/h1-6,13H,7-12,19H2
InChIKeyLYDSGWRCULYSEM-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.25
Rot. Bonds4

About 3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one

3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 120608216) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID120608216
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H21N3O2S/c19-15-5-2-1-4-14(15)7-8-17(22)20-9-11-21(12-10-20)18(23)16-6-3-13-24-16/h1-6,13H,7-12,19H2
InChIKeyLYDSGWRCULYSEM-UHFFFAOYSA-N
XLogP2.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.25
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

3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120608110
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754
3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120608667
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 18115116
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 107272971
3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120612183

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one (CID 120608216) is 3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one is Nc1ccccc1CCC(=O)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is LYDSGWRCULYSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c19-15-5-2-1-4-14(15)7-8-17(22)20-9-11-21(12-10-20)18(23)16-6-3-13-24-16/h1-6,13H,7-12,19H2.
What are the key properties of 3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 343.45 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120608216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).