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

C25H27N5O3S — CID 46268525

IUPAC2-(2,5-dimethylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c1
InChIInChI=1S/C25H27N5O3S/c1-16(2)29-15-26-25-28-20(12-24(32)30(25)29)14-34-21-9-7-19(8-10-21)27-23(31)13-33-22-11-17(3)5-6-18(22)4/h5-12,15-16H,13-14H2,1-4H3,(H,27,31)
InChIKeyGVHGVWKNJAWZMT-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.40
Rot. Bonds8

About 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

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 (PubChem CID 46268525) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide
PubChem CID46268525
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name2-(2,5-dimethylphenoxy)-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c1
InChIInChI=1S/C25H27N5O3S/c1-16(2)29-15-26-25-28-20(12-24(32)30(25)29)14-34-21-9-7-19(8-10-21)27-23(31)13-33-22-11-17(3)5-6-18(22)4/h5-12,15-16H,13-14H2,1-4H3,(H,27,31)
InChIKeyGVHGVWKNJAWZMT-UHFFFAOYSA-N
XLogP4.40
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268548
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
2-methyl-N-[4-methyl-3-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 46268349
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
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
(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
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
2-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]-N-methylacetamide
CID 35364916
2-(2,5-dimethylphenoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17071565
N-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]propanamide
CID 17188255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C)c(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c1.
What is the InChIKey of 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?
The InChIKey is GVHGVWKNJAWZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-16(2)29-15-26-25-28-20(12-24(32)30(25)29)14-34-21-9-7-19(8-10-21)27-23(31)13-33-22-11-17(3)5-6-18(22)4/h5-12,15-16H,13-14H2,1-4H3,(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 477.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46268525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).