3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C17H21N7O2S2 — CID 135885944

IUPAC3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)s1
InChIInChI=1S/C17H21N7O2S2/c1-5-27-17-22-21-16(28-17)20-13(25)7-6-12-10(3)23-24(11(12)4)15-18-9(2)8-14(26)19-15/h8H,5-7H2,1-4H3,(H,18,19,26)(H,20,21,25)
InChIKeyBOYMJNCLRNKJSA-UHFFFAOYSA-N
MW419.54 g/mol
LogP2.42
Rot. Bonds7

About 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 135885944) has the molecular formula C17H21N7O2S2 and a molecular weight of 419.54 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID135885944
Molecular FormulaC17H21N7O2S2
Molecular Weight419.54 g/mol
Exact Mass419.12
IUPAC Name3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)s1
InChIInChI=1S/C17H21N7O2S2/c1-5-27-17-22-21-16(28-17)20-13(25)7-6-12-10(3)23-24(11(12)4)15-18-9(2)8-14(26)19-15/h8H,5-7H2,1-4H3,(H,18,19,26)(H,20,21,25)
InChIKeyBOYMJNCLRNKJSA-UHFFFAOYSA-N
XLogP2.42
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 135885944) is 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCSc1nnc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)s1.
What is the InChIKey of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is BOYMJNCLRNKJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S2/c1-5-27-17-22-21-16(28-17)20-13(25)7-6-12-10(3)23-24(11(12)4)15-18-9(2)8-14(26)19-15/h8H,5-7H2,1-4H3,(H,18,19,26)(H,20,21,25).
What are the key properties of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 419.54 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 135885944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).