N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

C18H17ClN6O3S — CID 43072004

IUPACN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCSc1nc2nc(C)c(CC(=O)Nc3cc4c(cc3Cl)NC(=O)CO4)c(C)n2n1
InChIInChI=1S/C18H17ClN6O3S/c1-8-10(9(2)25-17(20-8)23-18(24-25)29-3)4-15(26)21-12-6-14-13(5-11(12)19)22-16(27)7-28-14/h5-6H,4,7H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyUSRMCIFJNFNUTR-UHFFFAOYSA-N
MW432.89 g/mol
LogP2.63
Rot. Bonds4

About N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (PubChem CID 43072004) has the molecular formula C18H17ClN6O3S and a molecular weight of 432.89 g/mol. Its IUPAC name is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
PubChem CID43072004
Molecular FormulaC18H17ClN6O3S
Molecular Weight432.89 g/mol
Exact Mass432.08
IUPAC NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCSc1nc2nc(C)c(CC(=O)Nc3cc4c(cc3Cl)NC(=O)CO4)c(C)n2n1
InChIInChI=1S/C18H17ClN6O3S/c1-8-10(9(2)25-17(20-8)23-18(24-25)29-3)4-15(26)21-12-6-14-13(5-11(12)19)22-16(27)7-28-14/h5-6H,4,7H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyUSRMCIFJNFNUTR-UHFFFAOYSA-N
XLogP2.63
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-(3-chloro-2-methylphenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 17498993
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,5-dimethylphenyl)acetamide
CID 9042609
N-(3-chloro-2,6-diethylphenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 17496559
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-fluoro-5-methylphenyl)acetamide
CID 9455228
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
N-(6-fluoro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 166287053
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78837351
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9043043
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16564179

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (CID 43072004) is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is CSc1nc2nc(C)c(CC(=O)Nc3cc4c(cc3Cl)NC(=O)CO4)c(C)n2n1.
What is the InChIKey of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The InChIKey is USRMCIFJNFNUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3S/c1-8-10(9(2)25-17(20-8)23-18(24-25)29-3)4-15(26)21-12-6-14-13(5-11(12)19)22-16(27)7-28-14/h5-6H,4,7H2,1-3H3,(H,21,26)(H,22,27).
What are the key properties of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide has a molecular weight of 432.89 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 43072004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).