N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

C18H16N6O2S2 — CID 136782640

IUPACN-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2nc3scc(-c4ccc(C)cc4)n3n2)cc(=O)[nH]1
InChIInChI=1S/C18H16N6O2S2/c1-10-3-5-11(6-4-10)13-8-28-18-22-17(23-24(13)18)21-16(26)12-7-15(25)20-14(19-12)9-27-2/h3-8H,9H2,1-2H3,(H,19,20,25)(H,21,23,26)
InChIKeyRJMUGOOXJAPLNB-UHFFFAOYSA-N
MW412.50 g/mol
LogP2.96
Rot. Bonds5

About N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136782640) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136782640
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC NameN-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2nc3scc(-c4ccc(C)cc4)n3n2)cc(=O)[nH]1
InChIInChI=1S/C18H16N6O2S2/c1-10-3-5-11(6-4-10)13-8-28-18-22-17(23-24(13)18)21-16(26)12-7-15(25)20-14(19-12)9-27-2/h3-8H,9H2,1-2H3,(H,19,20,25)(H,21,23,26)
InChIKeyRJMUGOOXJAPLNB-UHFFFAOYSA-N
XLogP2.96
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136782638
N-(2,4-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705769
2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108727944
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108727955
2,2-dimethyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728011
2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide
CID 136834654
2-methoxy-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728076
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-propan-2-ylbenzamide
CID 108728014
3-acetamido-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752032
2-benzyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 108751967
N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705753
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methylbenzamide
CID 108729163

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136782640) is N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is CSCc1nc(C(=O)Nc2nc3scc(-c4ccc(C)cc4)n3n2)cc(=O)[nH]1.
What is the InChIKey of N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is RJMUGOOXJAPLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c1-10-3-5-11(6-4-10)13-8-28-18-22-17(23-24(13)18)21-16(26)12-7-15(25)20-14(19-12)9-27-2/h3-8H,9H2,1-2H3,(H,19,20,25)(H,21,23,26).
What are the key properties of N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 412.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136782640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).