1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one

C17H21N3OS — CID 120730142

IUPAC1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCNCC1c1cccnc1
InChIInChI=1S/C17H21N3OS/c21-17(7-1-5-15-6-3-11-22-15)20-10-9-19-13-16(20)14-4-2-8-18-12-14/h2-4,6,8,11-12,16,19H,1,5,7,9-10,13H2
InChIKeyKLEUQSPYYGQKOD-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.64
Rot. Bonds5

About 1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one

1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one (PubChem CID 120730142) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
PubChem CID120730142
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCNCC1c1cccnc1
InChIInChI=1S/C17H21N3OS/c21-17(7-1-5-15-6-3-11-22-15)20-10-9-19-13-16(20)14-4-2-8-18-12-14/h2-4,6,8,11-12,16,19H,1,5,7,9-10,13H2
InChIKeyKLEUQSPYYGQKOD-UHFFFAOYSA-N
XLogP2.64
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dichlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120730016
4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120728910
4-cyclohexyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120729739
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
(2-pyridin-3-ylpiperazin-1-yl)-thiophen-2-ylmethanone;hydrochloride
CID 120729292
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120732430
3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730560
1-morpholin-4-yl-2-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]sulfanylethanone
CID 120730674
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731482
1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
CID 120730031
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one;hydrochloride
CID 120733635

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one (CID 120730142) is 1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)N1CCNCC1c1cccnc1.
What is the InChIKey of 1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one?
The InChIKey is KLEUQSPYYGQKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c21-17(7-1-5-15-6-3-11-22-15)20-10-9-19-13-16(20)14-4-2-8-18-12-14/h2-4,6,8,11-12,16,19H,1,5,7,9-10,13H2.
What are the key properties of 1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one?
1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one has a molecular weight of 315.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 120730142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).