ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C22H22N6O3S2 — CID 16566791

IUPACethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)nc1-c1ccccc1
InChIInChI=1S/C22H22N6O3S2/c1-5-31-19(30)18-17(14-9-7-6-8-10-14)25-21(33-18)24-16(29)11-15-12(2)23-20-26-22(32-4)27-28(20)13(15)3/h6-10H,5,11H2,1-4H3,(H,24,25,29)
InChIKeyQEOGUUZWCFSFJK-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.94
Rot. Bonds7

About ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 16566791) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID16566791
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC Nameethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)nc1-c1ccccc1
InChIInChI=1S/C22H22N6O3S2/c1-5-31-19(30)18-17(14-9-7-6-8-10-14)25-21(33-18)24-16(29)11-15-12(2)23-20-26-22(32-4)27-28(20)13(15)3/h6-10H,5,11H2,1-4H3,(H,24,25,29)
InChIKeyQEOGUUZWCFSFJK-UHFFFAOYSA-N
XLogP3.94
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 16566791) is ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is QEOGUUZWCFSFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-5-31-19(30)18-17(14-9-7-6-8-10-14)25-21(33-18)24-16(29)11-15-12(2)23-20-26-22(32-4)27-28(20)13(15)3/h6-10H,5,11H2,1-4H3,(H,24,25,29).
What are the key properties of ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 482.59 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16566791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).