N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide

C16H18ClN5OS2 — CID 51211251

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
SMILESCSc1nc2nc(C)c(CC(=O)N(C)Cc3ccc(Cl)s3)c(C)n2n1
InChIInChI=1S/C16H18ClN5OS2/c1-9-12(10(2)22-15(18-9)19-16(20-22)24-4)7-14(23)21(3)8-11-5-6-13(17)25-11/h5-6H,7-8H2,1-4H3
InChIKeyCZFBCJZGXYQCPL-UHFFFAOYSA-N
MW395.94 g/mol
LogP3.38
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide (PubChem CID 51211251) has the molecular formula C16H18ClN5OS2 and a molecular weight of 395.94 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
PubChem CID51211251
Molecular FormulaC16H18ClN5OS2
Molecular Weight395.94 g/mol
Exact Mass395.06
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
SMILESCSc1nc2nc(C)c(CC(=O)N(C)Cc3ccc(Cl)s3)c(C)n2n1
InChIInChI=1S/C16H18ClN5OS2/c1-9-12(10(2)22-15(18-9)19-16(20-22)24-4)7-14(23)21(3)8-11-5-6-13(17)25-11/h5-6H,7-8H2,1-4H3
InChIKeyCZFBCJZGXYQCPL-UHFFFAOYSA-N
XLogP3.38
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134047267
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
CID 24639163
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 24643554
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135934439
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 26788092
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 17483819
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 46610125
N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide
CID 27827033
ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
N-(2,5-dichlorophenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 17498674
N-(5-chloro-2-methylphenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 9046544
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-chlorophenyl)methyl]-N-methylacetamide
CID 24544318

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide (CID 51211251) is N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide is CSc1nc2nc(C)c(CC(=O)N(C)Cc3ccc(Cl)s3)c(C)n2n1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
The InChIKey is CZFBCJZGXYQCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5OS2/c1-9-12(10(2)22-15(18-9)19-16(20-22)24-4)7-14(23)21(3)8-11-5-6-13(17)25-11/h5-6H,7-8H2,1-4H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide has a molecular weight of 395.94 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide is sourced from PubChem (CID 51211251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).