[2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone

C18H26N2OS — CID 120741561

IUPAC[2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone
SMILESCCc1ccc(C2CNCCN2C(=O)C2CCSCC2)cc1
InChIInChI=1S/C18H26N2OS/c1-2-14-3-5-15(6-4-14)17-13-19-9-10-20(17)18(21)16-7-11-22-12-8-16/h3-6,16-17,19H,2,7-13H2,1H3
InChIKeyKTKIWECPRVWKFQ-UHFFFAOYSA-N
MW318.49 g/mol
LogP2.87
Rot. Bonds3

About [2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone

[2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone (PubChem CID 120741561) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is [2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone.

Molecular Properties

Compound Name[2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone
PubChem CID120741561
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name[2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone
SMILESCCc1ccc(C2CNCCN2C(=O)C2CCSCC2)cc1
InChIInChI=1S/C18H26N2OS/c1-2-14-3-5-15(6-4-14)17-13-19-9-10-20(17)18(21)16-7-11-22-12-8-16/h3-6,16-17,19H,2,7-13H2,1H3
InChIKeyKTKIWECPRVWKFQ-UHFFFAOYSA-N
XLogP2.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone
CID 120741701
cyclohexyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120740582
1-[4-[2-(4-ethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 120741677
[2-(4-ethylphenyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 120741621
4-[2-(4-ethylphenyl)piperazine-1-carbonyl]piperidine-1-sulfonamide;hydrochloride
CID 120740686
4-[2-(4-ethylphenyl)piperazine-1-carbonyl]piperidin-2-one;hydrochloride
CID 120741572
[2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 120740376
[2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone
CID 120740951
[2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride
CID 120737909
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
1-[4-[2-(4-ethylphenyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]ethanone;hydrochloride
CID 120741358
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120741031

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone?
The IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone (CID 120741561) is [2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone.
What is the SMILES notation for [2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone?
The canonical SMILES for [2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone is CCc1ccc(C2CNCCN2C(=O)C2CCSCC2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone?
The InChIKey is KTKIWECPRVWKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-2-14-3-5-15(6-4-14)17-13-19-9-10-20(17)18(21)16-7-11-22-12-8-16/h3-6,16-17,19H,2,7-13H2,1H3.
What are the key properties of [2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone?
[2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone has a molecular weight of 318.49 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone is sourced from PubChem (CID 120741561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).