(3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide

C21H32N2O2S — CID 97003287

IUPAC(3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide
SMILESCc1cc(C)c(C)c(S[C@@H](C(=O)N2CCC[C@H](C(N)=O)C2)C(C)C)c1C
InChIInChI=1S/C21H32N2O2S/c1-12(2)18(21(25)23-9-7-8-17(11-23)20(22)24)26-19-15(5)13(3)10-14(4)16(19)6/h10,12,17-18H,7-9,11H2,1-6H3,(H2,22,24)/t17-,18+/m0/s1
InChIKeyYYTJOXFHFKKVNJ-ZWKOTPCHSA-N
MW376.57 g/mol
LogP3.76
Rot. Bonds5

About (3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide

(3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide (PubChem CID 97003287) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is (3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide
PubChem CID97003287
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name(3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide
SMILESCc1cc(C)c(C)c(S[C@@H](C(=O)N2CCC[C@H](C(N)=O)C2)C(C)C)c1C
InChIInChI=1S/C21H32N2O2S/c1-12(2)18(21(25)23-9-7-8-17(11-23)20(22)24)26-19-15(5)13(3)10-14(4)16(19)6/h10,12,17-18H,7-9,11H2,1-6H3,(H2,22,24)/t17-,18+/m0/s1
InChIKeyYYTJOXFHFKKVNJ-ZWKOTPCHSA-N
XLogP3.76
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide with MolForge

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Related Compounds

1-(2-sulfanylpropanoyl)piperidine-3-carboxamide
CID 107019311
1-(2-chloropropanoyl)piperidine-3-carboxamide
CID 24691104
(3S)-1-[(2R)-2-(3-chlorophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 125129797
[(2R)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate
CID 99814130
[(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate
CID 94968318
1-(2-quinolin-2-ylsulfanylpropanoyl)piperidine-3-carboxamide
CID 134037835
(3R)-1-[(2R)-2-(3,5-dichlorophenoxy)propanoyl]piperidine-3-carboxamide
CID 95167870
(3S)-1-[(2R)-2-thiophen-2-ylpropanoyl]piperidine-3-carboxamide
CID 172908504
1-(2-amino-3-methoxypropanoyl)piperidine-3-carboxamide
CID 81081318
3-[1-(2-methylpropanoyl)piperidine-3-carbonyl]cyclohexane-1-carboxamide
CID 21301388
1-(2-butylsulfanylpropanoyl)piperidine-3-carboxamide
CID 134037918
1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784822

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide (CID 97003287) is (3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide is Cc1cc(C)c(C)c(S[C@@H](C(=O)N2CCC[C@H](C(N)=O)C2)C(C)C)c1C.
What is the InChIKey of (3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide?
The InChIKey is YYTJOXFHFKKVNJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-12(2)18(21(25)23-9-7-8-17(11-23)20(22)24)26-19-15(5)13(3)10-14(4)16(19)6/h10,12,17-18H,7-9,11H2,1-6H3,(H2,22,24)/t17-,18+/m0/s1.
What are the key properties of (3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide?
(3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide has a molecular weight of 376.57 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 97003287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).