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

C18H21N5O2S2 — CID 135785417

IUPACN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCCSc1nnc(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)s1
InChIInChI=1S/C18H21N5O2S2/c1-4-5-6-26-18-23-22-17(27-18)19-16(25)13-9-12(20-21-13)15-11(3)7-10(2)8-14(15)24/h7-9,24H,4-6H2,1-3H3,(H,20,21)(H,19,22,25)
InChIKeyBBHAJTRQEWMBSO-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.40
Rot. Bonds7

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

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135785417) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID135785417
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCCSc1nnc(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)s1
InChIInChI=1S/C18H21N5O2S2/c1-4-5-6-26-18-23-22-17(27-18)19-16(25)13-9-12(20-21-13)15-11(3)7-10(2)8-14(15)24/h7-9,24H,4-6H2,1-3H3,(H,20,21)(H,19,22,25)
InChIKeyBBHAJTRQEWMBSO-UHFFFAOYSA-N
XLogP4.40
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
3-(2-hydroxy-4-methylphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 135785277
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 121029144
3-(2-hydroxy-3-methylphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 135675485
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide
CID 18848652
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 43045801
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 19228550
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 55375714
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide
CID 29270434
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenoxy)acetamide
CID 19228480
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 19228448
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797

Frequently Asked Questions

What is the IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide (CID 135785417) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide is CCCCSc1nnc(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)s1.
What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is BBHAJTRQEWMBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-4-5-6-26-18-23-22-17(27-18)19-16(25)13-9-12(20-21-13)15-11(3)7-10(2)8-14(15)24/h7-9,24H,4-6H2,1-3H3,(H,20,21)(H,19,22,25).
What are the key properties of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide?
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135785417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).