7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C22H18N6OS2 — CID 2549560

IUPAC7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2cccnc2)c(C)c1
InChIInChI=1S/C22H18N6OS2/c1-14-5-6-18(15(2)10-14)28-20(16-4-3-7-23-12-16)25-26-22(28)31-13-17-11-19(29)27-8-9-30-21(27)24-17/h3-12H,13H2,1-2H3
InChIKeyCCUGLDMUHTVGOJ-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.31
Rot. Bonds5

About 7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2549560) has the molecular formula C22H18N6OS2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2549560
Molecular FormulaC22H18N6OS2
Molecular Weight446.56 g/mol
Exact Mass446.10
IUPAC Name7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2cccnc2)c(C)c1
InChIInChI=1S/C22H18N6OS2/c1-14-5-6-18(15(2)10-14)28-20(16-4-3-7-23-12-16)25-26-22(28)31-13-17-11-19(29)27-8-9-30-21(27)24-17/h3-12H,13H2,1-2H3
InChIKeyCCUGLDMUHTVGOJ-UHFFFAOYSA-N
XLogP4.31
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

N-(2,6-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-propionamide
CID 3166942
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-(2,4-Dimethylphenyl)-2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5307604
N-(2,4-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 854427
N-(2-Ethyl-phenyl)-2-(5-pyridin-3-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 864781
1-(2,3-Dihydroindol-1-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2458297
N-(4-methylphenyl)-2-[methyl-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 2503967
1-[(4-allyl-5-quinolin-6-yl-4H-1,2,4-triazol-3-yl)thio]acetone
CID 2823555
N-(4-methylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 3984871
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6884109
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-[(1E)-1-(pyridin-4-yl)ethylidene]acetohydrazide
CID 5805048
2-(4-Phenethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 645730

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2549560) is 7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2cccnc2)c(C)c1.
What is the InChIKey of 7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CCUGLDMUHTVGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS2/c1-14-5-6-18(15(2)10-14)28-20(16-4-3-7-23-12-16)25-26-22(28)31-13-17-11-19(29)27-8-9-30-21(27)24-17/h3-12H,13H2,1-2H3.
What are the key properties of 7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 446.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2549560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).