(3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide

C13H22N6O2S — CID 129488934

IUPAC(3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
SMILESCSCCCNC(=O)N1CCC[C@@H](n2cnc(C(N)=O)n2)C1
InChIInChI=1S/C13H22N6O2S/c1-22-7-3-5-15-13(21)18-6-2-4-10(8-18)19-9-16-12(17-19)11(14)20/h9-10H,2-8H2,1H3,(H2,14,20)(H,15,21)/t10-/m1/s1
InChIKeyYSEYBUMQIRIRDT-SNVBAGLBSA-N
MW326.43 g/mol
LogP0.48
Rot. Bonds6

About (3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide

(3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide (PubChem CID 129488934) has the molecular formula C13H22N6O2S and a molecular weight of 326.43 g/mol. Its IUPAC name is (3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
PubChem CID129488934
Molecular FormulaC13H22N6O2S
Molecular Weight326.43 g/mol
Exact Mass326.15
IUPAC Name(3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
SMILESCSCCCNC(=O)N1CCC[C@@H](n2cnc(C(N)=O)n2)C1
InChIInChI=1S/C13H22N6O2S/c1-22-7-3-5-15-13(21)18-6-2-4-10(8-18)19-9-16-12(17-19)11(14)20/h9-10H,2-8H2,1H3,(H2,14,20)(H,15,21)/t10-/m1/s1
InChIKeyYSEYBUMQIRIRDT-SNVBAGLBSA-N
XLogP0.48
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-1-[(2S,3R)-3-methyloxolane-2-carbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129490234
2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid
CID 83198070
1-[(3R)-1-(4,5-dimethylfuran-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488947
2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153
methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate
CID 124595443
1-[(3R)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488651
1-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129490005
1-[(3S)-1-(2-cyclopropylethylsulfonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488769
1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63958995
N-(4-amino-4-oxobutyl)-3-methylpiperidine-1-carboxamide
CID 115584144
1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129490144
4-methyl-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 115640943

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide?
The IUPAC name of (3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide (CID 129488934) is (3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide is CSCCCNC(=O)N1CCC[C@@H](n2cnc(C(N)=O)n2)C1.
What is the InChIKey of (3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide?
The InChIKey is YSEYBUMQIRIRDT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N6O2S/c1-22-7-3-5-15-13(21)18-6-2-4-10(8-18)19-9-16-12(17-19)11(14)20/h9-10H,2-8H2,1H3,(H2,14,20)(H,15,21)/t10-/m1/s1.
What are the key properties of (3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide?
(3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide has a molecular weight of 326.43 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide is sourced from PubChem (CID 129488934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).