N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide

C20H17N5OS2 — CID 2121252

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)s1
InChIInChI=1S/C20H17N5OS2/c1-2-27-20-23-22-19(28-20)21-18(26)16-13-25(15-11-7-4-8-12-15)24-17(16)14-9-5-3-6-10-14/h3-13H,2H2,1H3,(H,21,22,26)
InChIKeyNYZQQBAGQGYWCF-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.76
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 2121252) has the molecular formula C20H17N5OS2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide
PubChem CID2121252
Molecular FormulaC20H17N5OS2
Molecular Weight407.52 g/mol
Exact Mass407.09
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)s1
InChIInChI=1S/C20H17N5OS2/c1-2-27-20-23-22-19(28-20)21-18(26)16-13-25(15-11-7-4-8-12-15)24-17(16)14-9-5-3-6-10-14/h3-13H,2H2,1H3,(H,21,22,26)
InChIKeyNYZQQBAGQGYWCF-UHFFFAOYSA-N
XLogP4.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
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

1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
3-(4-methoxyphenyl)-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazole-4-carboxamide
CID 38782559
1-(4-methylphenyl)-3-phenyl-N-(1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 29369468
2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854818
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-diphenylpyrazole-4-carboxamide
CID 139226266
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9458753
N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide
CID 20994654
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 1217619
3-ethoxy-1-ethyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 16925467
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 2634102
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-phenylmethoxypyridine-3-carboxamide
CID 40505089

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide (CID 2121252) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide is CCSc1nnc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is NYZQQBAGQGYWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS2/c1-2-27-20-23-22-19(28-20)21-18(26)16-13-25(15-11-7-4-8-12-15)24-17(16)14-9-5-3-6-10-14/h3-13H,2H2,1H3,(H,21,22,26).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 2121252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).