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

C16H20N3OS+ — CID 8851941

IUPAC1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C16H19N3OS/c20-16(5-4-14-6-12-21-13-14)19-10-8-18(9-11-19)15-3-1-2-7-17-15/h1-3,6-7,12-13H,4-5,8-11H2/p+1
InChIKeyJJKASTDJNVXJFT-UHFFFAOYSA-O
MW302.42 g/mol
LogP1.84
Rot. Bonds4

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

1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one (PubChem CID 8851941) has the molecular formula C16H20N3OS+ and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one
PubChem CID8851941
Molecular FormulaC16H20N3OS+
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C16H19N3OS/c20-16(5-4-14-6-12-21-13-14)19-10-8-18(9-11-19)15-3-1-2-7-17-15/h1-3,6-7,12-13H,4-5,8-11H2/p+1
InChIKeyJJKASTDJNVXJFT-UHFFFAOYSA-O
XLogP1.84
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 9111348
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7332864
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7341459
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 86978435
1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 71909914
4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide
CID 7318184
1-(3-aminopyrrolidin-1-yl)-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119482531
1-[(3S)-3-aminopyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119934516
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 95345615
5-oxo-N-[(1R)-1-phenylethyl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341699
1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 47058308

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one (CID 8851941) is 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one is O=C(CCc1ccsc1)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one?
The InChIKey is JJKASTDJNVXJFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3OS/c20-16(5-4-14-6-12-21-13-14)19-10-8-18(9-11-19)15-3-1-2-7-17-15/h1-3,6-7,12-13H,4-5,8-11H2/p+1.
What are the key properties of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one?
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one has a molecular weight of 302.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 8851941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).