1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one

C13H20N2OS — CID 116920360

IUPAC1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one
SMILESCc1ccsc1C(=O)CCCN1CCNCC1
InChIInChI=1S/C13H20N2OS/c1-11-4-10-17-13(11)12(16)3-2-7-15-8-5-14-6-9-15/h4,10,14H,2-3,5-9H2,1H3
InChIKeyPXLGJAHEBAWYRN-UHFFFAOYSA-N
MW252.38 g/mol
LogP1.92
Rot. Bonds5

About 1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one

1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one (PubChem CID 116920360) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one
PubChem CID116920360
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one
SMILESCc1ccsc1C(=O)CCCN1CCNCC1
InChIInChI=1S/C13H20N2OS/c1-11-4-10-17-13(11)12(16)3-2-7-15-8-5-14-6-9-15/h4,10,14H,2-3,5-9H2,1H3
InChIKeyPXLGJAHEBAWYRN-UHFFFAOYSA-N
XLogP1.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutanamide
CID 115178475
1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one
CID 93213561
1-(3-methylthiophen-2-yl)heptan-1-one
CID 114752163
N-methyl-N-(3-methylthiophen-2-yl)-2-piperazin-1-ylacetamide
CID 115171691
1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-amine
CID 116942064
3-chloro-N-(3-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 80642347
3-(dimethylsulfamoyl)-N-(3-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 119392093
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
3-(3-methylthiophen-2-yl)-1-piperazin-1-ylpropan-1-one
CID 82511099
1-(3-methylthiophen-2-yl)-3-phenylpropan-1-one
CID 59179659
N-methyl-3-piperazin-1-yl-N-thiophen-2-ylpropanamide
CID 115171742
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one?
The IUPAC name of 1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one (CID 116920360) is 1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one?
The canonical SMILES for 1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one is Cc1ccsc1C(=O)CCCN1CCNCC1.
What is the InChIKey of 1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one?
The InChIKey is PXLGJAHEBAWYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-11-4-10-17-13(11)12(16)3-2-7-15-8-5-14-6-9-15/h4,10,14H,2-3,5-9H2,1H3.
What are the key properties of 1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one?
1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one has a molecular weight of 252.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 116920360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).