(2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one

C14H24N4OS — CID 129478886

IUPAC(2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSC[C@@H](C)C(=O)N1CCN(C)[C@@H](c2nccn2C)C1
InChIInChI=1S/C14H24N4OS/c1-11(10-20-4)14(19)18-8-7-16(2)12(9-18)13-15-5-6-17(13)3/h5-6,11-12H,7-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyQWYJOMKGYGXWDU-VXGBXAGGSA-N
MW296.44 g/mol
LogP1.23
Rot. Bonds4

About (2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one

(2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 129478886) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is (2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID129478886
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name(2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSC[C@@H](C)C(=O)N1CCN(C)[C@@H](c2nccn2C)C1
InChIInChI=1S/C14H24N4OS/c1-11(10-20-4)14(19)18-8-7-16(2)12(9-18)13-15-5-6-17(13)3/h5-6,11-12H,7-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyQWYJOMKGYGXWDU-VXGBXAGGSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one
CID 128992681
2-methyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
CID 120880079
1-[4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-5-methoxy-2-methylpentan-1-one
CID 129000682
N,4-dimethyl-3-(1-methylimidazol-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 126817358
(3-ethyl-1-methylpyrazol-4-yl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 128997376
(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
(4-ethyl-1,3-thiazol-5-yl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129006466
[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 129478430
(3R)-N-benzyl-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carboxamide
CID 129478300
[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone
CID 129340377
4-methyl-3-(1-methylimidazol-2-yl)-N-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 128997791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of (2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one (CID 129478886) is (2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for (2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one is CSC[C@@H](C)C(=O)N1CCN(C)[C@@H](c2nccn2C)C1.
What is the InChIKey of (2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is QWYJOMKGYGXWDU-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-11(10-20-4)14(19)18-8-7-16(2)12(9-18)13-15-5-6-17(13)3/h5-6,11-12H,7-10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of (2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one?
(2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 296.44 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 129478886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).