(2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide

C17H27N3O2S — CID 124882226

IUPAC(2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1ccc(C)c(NC(=O)N2CCN(C[C@H](C)O)C[C@H]2C)c1
InChIInChI=1S/C17H27N3O2S/c1-12-5-6-15(23-4)9-16(12)18-17(22)20-8-7-19(10-13(20)2)11-14(3)21/h5-6,9,13-14,21H,7-8,10-11H2,1-4H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyQEJUYKWQNZETNN-KGLIPLIRSA-N
MW337.49 g/mol
LogP2.64
Rot. Bonds4

About (2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide

(2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide (PubChem CID 124882226) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is (2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide
PubChem CID124882226
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name(2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCSc1ccc(C)c(NC(=O)N2CCN(C[C@H](C)O)C[C@H]2C)c1
InChIInChI=1S/C17H27N3O2S/c1-12-5-6-15(23-4)9-16(12)18-17(22)20-8-7-19(10-13(20)2)11-14(3)21/h5-6,9,13-14,21H,7-8,10-11H2,1-4H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyQEJUYKWQNZETNN-KGLIPLIRSA-N
XLogP2.64
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

(4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
CID 129403032
(5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
CID 129429747
(3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
CID 100627126
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149905
[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 100627414
(2R)-N-(5-fluoro-2-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 97434325
N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555943
(2S)-1-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
CID 124776706
(2R)-N-(5-bromo-2-methylphenyl)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxamide
CID 97070958
N-(4,5-dimethoxy-2-methylphenyl)-4-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide
CID 91643944
3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid
CID 62331665
cis-(1R,2S)-N-(2-methyl-5-methylsulfanylphenyl)-2-phenylcyclopropane-1-carboxamide
CID 97258874

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide (CID 124882226) is (2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide is CSc1ccc(C)c(NC(=O)N2CCN(C[C@H](C)O)C[C@H]2C)c1.
What is the InChIKey of (2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide?
The InChIKey is QEJUYKWQNZETNN-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-12-5-6-15(23-4)9-16(12)18-17(22)20-8-7-19(10-13(20)2)11-14(3)21/h5-6,9,13-14,21H,7-8,10-11H2,1-4H3,(H,18,22)/t13-,14+/m1/s1.
What are the key properties of (2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide?
(2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 337.49 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 124882226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).