2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide

C24H25N5O3S — CID 46268520

IUPAC2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide
SMILESCc1ccccc1OCC(=O)Nc1ccc(SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1
InChIInChI=1S/C24H25N5O3S/c1-16(2)28-15-25-24-27-19(12-23(31)29(24)28)14-33-20-10-8-18(9-11-20)26-22(30)13-32-21-7-5-4-6-17(21)3/h4-12,15-16H,13-14H2,1-3H3,(H,26,30)
InChIKeyBYNZBIUYRJLYBN-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.09
Rot. Bonds8

About 2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide

2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide (PubChem CID 46268520) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide
PubChem CID46268520
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide
SMILESCc1ccccc1OCC(=O)Nc1ccc(SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1
InChIInChI=1S/C24H25N5O3S/c1-16(2)28-15-25-24-27-19(12-23(31)29(24)28)14-33-20-10-8-18(9-11-20)26-22(30)13-32-21-7-5-4-6-17(21)3/h4-12,15-16H,13-14H2,1-3H3,(H,26,30)
InChIKeyBYNZBIUYRJLYBN-UHFFFAOYSA-N
XLogP4.09
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,5-dimethylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide
CID 46268525
2-(2,6-dimethylphenoxy)-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide
CID 46268358
4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268543
1-(3-chloro-4-fluorophenyl)-3-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
CID 46269178
2-(4-chlorophenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]acetamide
CID 50748715
1-(4-methylphenyl)-3-[2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]urea
CID 50750433
(2R)-2-(4-methylphenoxy)-N-[2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]propanamide
CID 51660379
4-fluoro-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 46268342
N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
CID 20939266
3-bromo-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 46268348
N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-2-(3-methylphenoxy)propanamide
CID 46268369
N-(4-hydroxyphenyl)-2-(2-methylphenoxy)acetamide
CID 38113216

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide?
The IUPAC name of 2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide (CID 46268520) is 2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide?
The canonical SMILES for 2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide is Cc1ccccc1OCC(=O)Nc1ccc(SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1.
What is the InChIKey of 2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide?
The InChIKey is BYNZBIUYRJLYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-16(2)28-15-25-24-27-19(12-23(31)29(24)28)14-33-20-10-8-18(9-11-20)26-22(30)13-32-21-7-5-4-6-17(21)3/h4-12,15-16H,13-14H2,1-3H3,(H,26,30).
What are the key properties of 2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide?
2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide has a molecular weight of 463.56 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 46268520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).