1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone

C17H24ClN3OS — CID 119129133

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone
SMILESO=C(CNC1CCSCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3OS/c18-14-2-1-3-16(12-14)20-6-8-21(9-7-20)17(22)13-19-15-4-10-23-11-5-15/h1-3,12,15,19H,4-11,13H2
InChIKeyGOKGOMPREOHHIJ-UHFFFAOYSA-N
MW353.92 g/mol
LogP2.47
Rot. Bonds4

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone (PubChem CID 119129133) has the molecular formula C17H24ClN3OS and a molecular weight of 353.92 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone
PubChem CID119129133
Molecular FormulaC17H24ClN3OS
Molecular Weight353.92 g/mol
Exact Mass353.13
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone
SMILESO=C(CNC1CCSCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3OS/c18-14-2-1-3-16(12-14)20-6-8-21(9-7-20)17(22)13-19-15-4-10-23-11-5-15/h1-3,12,15,19H,4-11,13H2
InChIKeyGOKGOMPREOHHIJ-UHFFFAOYSA-N
XLogP2.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 112994499
3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride
CID 119874784
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone
CID 108994268
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-2-phenylacetamide
CID 113097807
4-(3-chlorophenyl)-N-[(1S)-1-cyclopropylethyl]piperazine-1-carboxamide
CID 41355861
[4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone
CID 110854479
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-ethylanilino)ethanone
CID 109004339

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone (CID 119129133) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone is O=C(CNC1CCSCC1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone?
The InChIKey is GOKGOMPREOHHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3OS/c18-14-2-1-3-16(12-14)20-6-8-21(9-7-20)17(22)13-19-15-4-10-23-11-5-15/h1-3,12,15,19H,4-11,13H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone has a molecular weight of 353.92 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone is sourced from PubChem (CID 119129133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).