3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide

C17H19N5O2S2 — CID 135785416

IUPAC3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCCCSc1nnc(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)s1
InChIInChI=1S/C17H19N5O2S2/c1-4-5-25-17-22-21-16(26-17)18-15(24)12-8-11(19-20-12)14-10(3)6-9(2)7-13(14)23/h6-8,23H,4-5H2,1-3H3,(H,19,20)(H,18,21,24)
InChIKeyQCQPMCNNZXLRRA-UHFFFAOYSA-N
MW389.51 g/mol
LogP4.01
Rot. Bonds6

About 3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide

3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide (PubChem CID 135785416) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
PubChem CID135785416
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Name3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCCCSc1nnc(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)s1
InChIInChI=1S/C17H19N5O2S2/c1-4-5-25-17-22-21-16(26-17)18-15(24)12-8-11(19-20-12)14-10(3)6-9(2)7-13(14)23/h6-8,23H,4-5H2,1-3H3,(H,19,20)(H,18,21,24)
InChIKeyQCQPMCNNZXLRRA-UHFFFAOYSA-N
XLogP4.01
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 54.01
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

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785417
3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 135785277
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-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 43045801
4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100543309
3-[(3,5-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100533668
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 91995911
3,5-dimethyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 46300062
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100719432

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide (CID 135785416) is 3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide is CCCSc1nnc(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)s1.
What is the InChIKey of 3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is QCQPMCNNZXLRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-4-5-25-17-22-21-16(26-17)18-15(24)12-8-11(19-20-12)14-10(3)6-9(2)7-13(14)23/h6-8,23H,4-5H2,1-3H3,(H,19,20)(H,18,21,24).
What are the key properties of 3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide?
3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 389.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4,6-dimethylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135785416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).