3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide

C16H17N5O2S2 — CID 135785277

IUPAC3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCCCSc1nnc(NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)s1
InChIInChI=1S/C16H17N5O2S2/c1-3-6-24-16-21-20-15(25-16)17-14(23)12-8-11(18-19-12)10-5-4-9(2)7-13(10)22/h4-5,7-8,22H,3,6H2,1-2H3,(H,18,19)(H,17,20,23)
InChIKeyQZKLSOGCVHRYAF-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.70
Rot. Bonds6

About 3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide

3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide (PubChem CID 135785277) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
PubChem CID135785277
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC Name3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCCCSc1nnc(NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)s1
InChIInChI=1S/C16H17N5O2S2/c1-3-6-24-16-21-20-15(25-16)17-14(23)12-8-11(18-19-12)10-5-4-9(2)7-13(10)22/h4-5,7-8,22H,3,6H2,1-2H3,(H,18,19)(H,17,20,23)
InChIKeyQZKLSOGCVHRYAF-UHFFFAOYSA-N
XLogP3.70
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 135785416
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785417
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 43045801
3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 135675485
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(2-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135785285
4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100543309
4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100719432
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19228467
2-(2,4-dimethylphenyl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2701543
4-(4-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218778

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide (CID 135785277) is 3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide is CCCSc1nnc(NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)s1.
What is the InChIKey of 3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is QZKLSOGCVHRYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-3-6-24-16-21-20-15(25-16)17-14(23)12-8-11(18-19-12)10-5-4-9(2)7-13(10)22/h4-5,7-8,22H,3,6H2,1-2H3,(H,18,19)(H,17,20,23).
What are the key properties of 3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide?
3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135785277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).