2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone

C14H18N4OS2 — CID 102557167

IUPAC2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
SMILESCc1[nH]c(=S)sc1CC(=O)N1CCCCC1c1cn[nH]c1
InChIInChI=1S/C14H18N4OS2/c1-9-12(21-14(20)17-9)6-13(19)18-5-3-2-4-11(18)10-7-15-16-8-10/h7-8,11H,2-6H2,1H3,(H,15,16)(H,17,20)
InChIKeyGZQUYBYNXUEPOP-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.13
Rot. Bonds3

About 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone (PubChem CID 102557167) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
PubChem CID102557167
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
SMILESCc1[nH]c(=S)sc1CC(=O)N1CCCCC1c1cn[nH]c1
InChIInChI=1S/C14H18N4OS2/c1-9-12(21-14(20)17-9)6-13(19)18-5-3-2-4-11(18)10-7-15-16-8-10/h7-8,11H,2-6H2,1H3,(H,15,16)(H,17,20)
InChIKeyGZQUYBYNXUEPOP-UHFFFAOYSA-N
XLogP3.13
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 103606127
3-amino-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 119888402
1-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 99642013
2-(1-hydroxycyclohexyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
CID 111538701
4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120597000
3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 120613233
1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 49048597
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 136521486
N-[3-(2-methylpropanoylamino)propyl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 75499708
tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 122170287
N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 86789916
(2S)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 129446287

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone (CID 102557167) is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone is Cc1[nH]c(=S)sc1CC(=O)N1CCCCC1c1cn[nH]c1.
What is the InChIKey of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone?
The InChIKey is GZQUYBYNXUEPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-9-12(21-14(20)17-9)6-13(19)18-5-3-2-4-11(18)10-7-15-16-8-10/h7-8,11H,2-6H2,1H3,(H,15,16)(H,17,20).
What are the key properties of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone?
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone has a molecular weight of 322.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 102557167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).