N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide

C12H16N6O3S2 — CID 121091965

IUPACN-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCCSc1nnc(NC(=O)CNC(=O)c2cn(C)nc2OC)s1
InChIInChI=1S/C12H16N6O3S2/c1-4-22-12-16-15-11(23-12)14-8(19)5-13-9(20)7-6-18(2)17-10(7)21-3/h6H,4-5H2,1-3H3,(H,13,20)(H,14,15,19)
InChIKeyJLGXZQFAAWCVQB-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.76
Rot. Bonds7

About N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 121091965) has the molecular formula C12H16N6O3S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID121091965
Molecular FormulaC12H16N6O3S2
Molecular Weight356.43 g/mol
Exact Mass356.07
IUPAC NameN-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCCSc1nnc(NC(=O)CNC(=O)c2cn(C)nc2OC)s1
InChIInChI=1S/C12H16N6O3S2/c1-4-22-12-16-15-11(23-12)14-8(19)5-13-9(20)7-6-18(2)17-10(7)21-3/h6H,4-5H2,1-3H3,(H,13,20)(H,14,15,19)
InChIKeyJLGXZQFAAWCVQB-UHFFFAOYSA-N
XLogP0.76
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methoxy-1-methylpyrazole-4-carboxamide
CID 29270434
3-methoxy-1-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-4-carboxamide
CID 121091955
methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 29270664
ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 29270607
methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 29270613
3-methoxy-1-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]pyrazole-4-carboxamide
CID 121091957
3-ethoxy-1-ethyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 16925467
3-methoxy-1-methyl-N-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrazole-4-carboxamide
CID 121091994
3-methoxy-1-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 121091888
N-[2-(2-cyanoanilino)-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121091901
N-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121091902
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 121091965) is N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide is CCSc1nnc(NC(=O)CNC(=O)c2cn(C)nc2OC)s1.
What is the InChIKey of N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is JLGXZQFAAWCVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3S2/c1-4-22-12-16-15-11(23-12)14-8(19)5-13-9(20)7-6-18(2)17-10(7)21-3/h6H,4-5H2,1-3H3,(H,13,20)(H,14,15,19).
What are the key properties of N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 121091965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).