3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C14H19N5O2S — CID 137242439

IUPAC3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)c1ncsc1C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C14H19N5O2S/c1-8(2)10-11(22-7-15-10)13(20)19-5-3-4-9(6-19)12-16-14(21)18-17-12/h7-9H,3-6H2,1-2H3,(H2,16,17,18,21)/t9-/m1/s1
InChIKeyQSMWORCDJXXAJA-SECBINFHSA-N
MW321.41 g/mol
LogP1.70
Rot. Bonds3

About 3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137242439) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137242439
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)c1ncsc1C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C14H19N5O2S/c1-8(2)10-11(22-7-15-10)13(20)19-5-3-4-9(6-19)12-16-14(21)18-17-12/h7-9H,3-6H2,1-2H3,(H2,16,17,18,21)/t9-/m1/s1
InChIKeyQSMWORCDJXXAJA-SECBINFHSA-N
XLogP1.70
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 136543163
3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137210454
3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136541152
(4-methyl-1,3-thiazol-5-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95845547
3-[1-(pyrazolo[1,5-a]pyridine-6-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 166278119
[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 96582134
3-[1-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137182026
3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 167755293
N-(6-cyclopropylpyridazin-3-yl)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 136554466
[3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 121146323
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125022774
[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 125012156

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137242439) is 3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)c1ncsc1C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1.
What is the InChIKey of 3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is QSMWORCDJXXAJA-SECBINFHSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-8(2)10-11(22-7-15-10)13(20)19-5-3-4-9(6-19)12-16-14(21)18-17-12/h7-9H,3-6H2,1-2H3,(H2,16,17,18,21)/t9-/m1/s1.
What are the key properties of 3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 321.41 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137242439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).