[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H18N6O3S — CID 55704932

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCc2csc(N(CC)C(C)=O)n2)cnc2ncnn12
InChIInChI=1S/C16H18N6O3S/c1-4-13-12(6-17-15-18-9-19-22(13)15)14(24)25-7-11-8-26-16(20-11)21(5-2)10(3)23/h6,8-9H,4-5,7H2,1-3H3
InChIKeyZLRURJDYFUZFFG-UHFFFAOYSA-N
MW374.43 g/mol
LogP1.87
Rot. Bonds6

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 55704932) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID55704932
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCc2csc(N(CC)C(C)=O)n2)cnc2ncnn12
InChIInChI=1S/C16H18N6O3S/c1-4-13-12(6-17-15-18-9-19-22(13)15)14(24)25-7-11-8-26-16(20-11)21(5-2)10(3)23/h6,8-9H,4-5,7H2,1-3H3
InChIKeyZLRURJDYFUZFFG-UHFFFAOYSA-N
XLogP1.87
TPSA102.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 46403707
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 31202064
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate
CID 30934427
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 48711107
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55704871
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55310607
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 55313515
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate
CID 31201180
[3-(dimethylsulfamoyl)phenyl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 43065231
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55321574
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55649220
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 55704932) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCc1c(C(=O)OCc2csc(N(CC)C(C)=O)n2)cnc2ncnn12.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZLRURJDYFUZFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S/c1-4-13-12(6-17-15-18-9-19-22(13)15)14(24)25-7-11-8-26-16(20-11)21(5-2)10(3)23/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 374.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 55704932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).