N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

C19H27N5O — CID 96995556

IUPACN-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESCC[C@@H](Cc1ccc(C)cc1)NC(=O)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C19H27N5O/c1-3-17(12-15-6-4-14(2)5-7-15)22-19(25)24-10-8-16(9-11-24)18-20-13-21-23-18/h4-7,13,16-17H,3,8-12H2,1-2H3,(H,22,25)(H,20,21,23)/t17-/m0/s1
InChIKeyACHXNGWQYUHTCA-KRWDZBQOSA-N
MW341.46 g/mol
LogP3.02
Rot. Bonds5

About N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (PubChem CID 96995556) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
PubChem CID96995556
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC NameN-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESCC[C@@H](Cc1ccc(C)cc1)NC(=O)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C19H27N5O/c1-3-17(12-15-6-4-14(2)5-7-15)22-19(25)24-10-8-16(9-11-24)18-20-13-21-23-18/h4-7,13,16-17H,3,8-12H2,1-2H3,(H,22,25)(H,20,21,23)/t17-/m0/s1
InChIKeyACHXNGWQYUHTCA-KRWDZBQOSA-N
XLogP3.02
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-(1-phenoxybutan-2-yl)-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 75512643
N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 75468454
N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 96995548
(3R)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-(4-methylphenyl)butan-2-yl]piperidine-1-carboxamide
CID 97025766
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 96981455
N-[1-hydroxy-3-(4-methylphenyl)propan-2-yl]pyrrolidine-1-carboxamide
CID 91339550
(2R)-2-N-methyl-1-N-[(2S)-1-(4-methylphenyl)butan-2-yl]pyrrolidine-1,2-dicarboxamide
CID 97242012
N-[(2R)-1-(4-methylphenyl)butan-2-yl]acetamide
CID 96567688
N-[(2S)-1-(4-methylphenyl)butan-2-yl]acetamide
CID 96567687
3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 90648217
2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 136513251
N-(1-benzyl-2-oxo-3-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 99696808

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (CID 96995556) is N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is CC[C@@H](Cc1ccc(C)cc1)NC(=O)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The InChIKey is ACHXNGWQYUHTCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N5O/c1-3-17(12-15-6-4-14(2)5-7-15)22-19(25)24-10-8-16(9-11-24)18-20-13-21-23-18/h4-7,13,16-17H,3,8-12H2,1-2H3,(H,22,25)(H,20,21,23)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 96995556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).