2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone

C14H23N3OS — CID 56779778

IUPAC2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone
SMILESCSCC(=O)N1CCCC(n2ccnc2C(C)C)C1
InChIInChI=1S/C14H23N3OS/c1-11(2)14-15-6-8-17(14)12-5-4-7-16(9-12)13(18)10-19-3/h6,8,11-12H,4-5,7,9-10H2,1-3H3
InChIKeyLVSFMIBRHLSORY-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.53
Rot. Bonds4

About 2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone

2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 56779778) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone
PubChem CID56779778
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone
SMILESCSCC(=O)N1CCCC(n2ccnc2C(C)C)C1
InChIInChI=1S/C14H23N3OS/c1-11(2)14-15-6-8-17(14)12-5-4-7-16(9-12)13(18)10-19-3/h6,8,11-12H,4-5,7,9-10H2,1-3H3
InChIKeyLVSFMIBRHLSORY-UHFFFAOYSA-N
XLogP2.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dicyclohexyl-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 2997942
1-[4-(Dimethylamino)-1-piperidinyl]-3-(1-methyl-1H-imidazol-2-yl)-1-propanone
CID 71738795
N-cyclohexyl-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 39074209
1-(3-Imidazol-1-ylpiperidin-1-yl)-3-methylsulfanylpropan-1-one
CID 53595147
1-(3-Imidazol-1-ylpiperidin-1-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 53617604
1-(3-Imidazol-1-ylpiperidin-1-yl)-2-propan-2-ylsulfonylethanone
CID 53620653
1-[4-[[3-Methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 56802163
3-(1H-imidazol-2-yl)-1-[3-(methylthio)propanoyl]piperidine
CID 70723520
1-{[(cyclopropylmethyl)thio]acetyl}-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
CID 70784281
2-[Cyclopropyl(methyl)amino]-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone
CID 72141972
2-ethylsulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)acetamide
CID 72150097
N,N-dimethyl-2-(2-{1-[3-(methylthio)propanoyl]-4-piperidinyl}-1H-imidazol-1-yl)ethanamine
CID 72898928

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone (CID 56779778) is 2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone is CSCC(=O)N1CCCC(n2ccnc2C(C)C)C1.
What is the InChIKey of 2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is LVSFMIBRHLSORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-11(2)14-15-6-8-17(14)12-5-4-7-16(9-12)13(18)10-19-3/h6,8,11-12H,4-5,7,9-10H2,1-3H3.
What are the key properties of 2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone?
2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 281.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 56779778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).