1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone

C16H23N3OS — CID 110854887

IUPAC1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H23N3OS/c20-16(13-14-4-11-21-12-5-14)19-9-7-18(8-10-19)15-3-1-2-6-17-15/h1-3,6,14H,4-5,7-13H2
InChIKeyZGPJHPHQWKPJLT-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.26
Rot. Bonds3

About 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone

1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone (PubChem CID 110854887) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone
PubChem CID110854887
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H23N3OS/c20-16(13-14-4-11-21-12-5-14)19-9-7-18(8-10-19)15-3-1-2-6-17-15/h1-3,6,14H,4-5,7-13H2
InChIKeyZGPJHPHQWKPJLT-UHFFFAOYSA-N
XLogP2.26
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-morpholin-4-yl-2-(1-pyridin-2-ylpiperidin-4-yl)ethanone
CID 175648113
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
1-(2,5-dihydropyrrol-1-yl)-2-(3-pyridin-2-yl-3-azaspiro[5.5]undecan-9-yl)ethanone
CID 97451315
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544
N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111092213
N-(3-chlorophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
CID 53005028
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8513676
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
3-(cyclopropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60842626
5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 96556681

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone (CID 110854887) is 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone is O=C(CC1CCSCC1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone?
The InChIKey is ZGPJHPHQWKPJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c20-16(13-14-4-11-21-12-5-14)19-9-7-18(8-10-19)15-3-1-2-6-17-15/h1-3,6,14H,4-5,7-13H2.
What are the key properties of 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone?
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone has a molecular weight of 305.45 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone is sourced from PubChem (CID 110854887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).