(2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride

C20H30ClN5O — CID 120640248

IUPAC(2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride
SMILESCCC(NC(=O)[C@H]1CCN[C@@H](C)C1)C(c1ccc(C)cc1)n1cncn1.Cl
InChIInChI=1S/C20H29N5O.ClH/c1-4-18(24-20(26)17-9-10-22-15(3)11-17)19(25-13-21-12-23-25)16-7-5-14(2)6-8-16;/h5-8,12-13,15,17-19,22H,4,9-11H2,1-3H3,(H,24,26);1H/t15-,17-,18?,19?;/m0./s1
InChIKeyCZTHDPYAMANHSJ-OWLZZFIXSA-N
MW391.95 g/mol
LogP2.88
Rot. Bonds6

About (2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride

(2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120640248) has the molecular formula C20H30ClN5O and a molecular weight of 391.95 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride
PubChem CID120640248
Molecular FormulaC20H30ClN5O
Molecular Weight391.95 g/mol
Exact Mass391.21
IUPAC Name(2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride
SMILESCCC(NC(=O)[C@H]1CCN[C@@H](C)C1)C(c1ccc(C)cc1)n1cncn1.Cl
InChIInChI=1S/C20H29N5O.ClH/c1-4-18(24-20(26)17-9-10-22-15(3)11-17)19(25-13-21-12-23-25)16-7-5-14(2)6-8-16;/h5-8,12-13,15,17-19,22H,4,9-11H2,1-3H3,(H,24,26);1H/t15-,17-,18?,19?;/m0./s1
InChIKeyCZTHDPYAMANHSJ-OWLZZFIXSA-N
XLogP2.88
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122007924
2-(2-ethyl-1,3-thiazol-4-yl)-N-[(1S,2R)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]acetamide
CID 97059729
(2S,4S)-2-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide;hydrochloride
CID 120634783
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide
CID 97095375
N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 71909332
(2S,4S)-2-methyl-N-[1-(4-pyridin-4-ylphenyl)ethyl]piperidine-4-carboxamide
CID 120638054
(2S,4S)-N-[1-(4-methoxyphenyl)propyl]-2-methylpiperidine-4-carboxamide
CID 120618239
(2S,4S)-N-hexan-3-yl-2-methylpiperidine-4-carboxamide
CID 120627601
(2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 120636935
(2S,4S)-2-methyl-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide
CID 120634235
2-methyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 106738514
(2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120636792

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride (CID 120640248) is (2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride is CCC(NC(=O)[C@H]1CCN[C@@H](C)C1)C(c1ccc(C)cc1)n1cncn1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is CZTHDPYAMANHSJ-OWLZZFIXSA-N. The full InChI is InChI=1S/C20H29N5O.ClH/c1-4-18(24-20(26)17-9-10-22-15(3)11-17)19(25-13-21-12-23-25)16-7-5-14(2)6-8-16;/h5-8,12-13,15,17-19,22H,4,9-11H2,1-3H3,(H,24,26);1H/t15-,17-,18?,19?;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 391.95 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120640248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).