1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one

C14H24N4OS — CID 128992681

IUPAC1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one
SMILESCSC(C)CC(=O)N1CCN(C)C(c2nccn2C)C1
InChIInChI=1S/C14H24N4OS/c1-11(20-4)9-13(19)18-8-7-16(2)12(10-18)14-15-5-6-17(14)3/h5-6,11-12H,7-10H2,1-4H3
InChIKeyRHFZOONNBSQSCK-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.38
Rot. Bonds4

About 1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one

1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one (PubChem CID 128992681) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one
PubChem CID128992681
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one
SMILESCSC(C)CC(=O)N1CCN(C)C(c2nccn2C)C1
InChIInChI=1S/C14H24N4OS/c1-11(20-4)9-13(19)18-8-7-16(2)12(10-18)14-15-5-6-17(14)3/h5-6,11-12H,7-10H2,1-4H3
InChIKeyRHFZOONNBSQSCK-UHFFFAOYSA-N
XLogP1.38
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 129478886
2-[(1S)-cyclopent-2-en-1-yl]-1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 129478979
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 129478491
1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129478608
N,4-dimethyl-3-(1-methylimidazol-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 126817358
3-(furan-3-yl)-1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one
CID 128997702
(3-ethyl-1-methylpyrazol-4-yl)-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129341721
(4-ethylthiadiazol-5-yl)-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129478872
(3-ethyl-1-methylpyrazol-4-yl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 128997376
(4-ethyl-1,3-thiazol-5-yl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129006466
1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one
CID 129334404
[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 129478430

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one?
The IUPAC name of 1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one (CID 128992681) is 1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one.
What is the SMILES notation for 1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one?
The canonical SMILES for 1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one is CSC(C)CC(=O)N1CCN(C)C(c2nccn2C)C1.
What is the InChIKey of 1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one?
The InChIKey is RHFZOONNBSQSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-11(20-4)9-13(19)18-8-7-16(2)12(10-18)14-15-5-6-17(14)3/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of 1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one?
1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one has a molecular weight of 296.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one is sourced from PubChem (CID 128992681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).