1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one

C19H24N2OS — CID 78774501

IUPAC1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H24N2OS/c22-19(10-4-8-18-9-5-15-23-18)21-13-11-20(12-14-21)16-17-6-2-1-3-7-17/h1-3,5-7,9,15H,4,8,10-14,16H2
InChIKeyQPFIIAVEHQLZAX-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.42
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one

1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one (PubChem CID 78774501) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
PubChem CID78774501
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H24N2OS/c22-19(10-4-8-18-9-5-15-23-18)21-13-11-20(12-14-21)16-17-6-2-1-3-7-17/h1-3,5-7,9,15H,4,8,10-14,16H2
InChIKeyQPFIIAVEHQLZAX-UHFFFAOYSA-N
XLogP3.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134017459
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840338
1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 139599528
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78788636
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 80665416
1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95325652
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
benzyl 4-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 110818649

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one (CID 78774501) is 1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one?
The InChIKey is QPFIIAVEHQLZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c22-19(10-4-8-18-9-5-15-23-18)21-13-11-20(12-14-21)16-17-6-2-1-3-7-17/h1-3,5-7,9,15H,4,8,10-14,16H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one?
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one has a molecular weight of 328.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 78774501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).