(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

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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).