N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide

C18H19FN6O2S — CID 53142428

IUPACN-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
SMILESCc1ccc(F)cc1NC(=O)Cn1nc2c(N3CCSCC3)nccn2c1=O
InChIInChI=1S/C18H19FN6O2S/c1-12-2-3-13(19)10-14(12)21-15(26)11-25-18(27)24-5-4-20-16(17(24)22-25)23-6-8-28-9-7-23/h2-5,10H,6-9,11H2,1H3,(H,21,26)
InChIKeyLMYXSPRPQNMODU-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.53
Rot. Bonds4

About N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide

N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide (PubChem CID 53142428) has the molecular formula C18H19FN6O2S and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
PubChem CID53142428
Molecular FormulaC18H19FN6O2S
Molecular Weight402.46 g/mol
Exact Mass402.13
IUPAC NameN-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
SMILESCc1ccc(F)cc1NC(=O)Cn1nc2c(N3CCSCC3)nccn2c1=O
InChIInChI=1S/C18H19FN6O2S/c1-12-2-3-13(19)10-14(12)21-15(26)11-25-18(27)24-5-4-20-16(17(24)22-25)23-6-8-28-9-7-23/h2-5,10H,6-9,11H2,1H3,(H,21,26)
InChIKeyLMYXSPRPQNMODU-UHFFFAOYSA-N
XLogP1.53
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142388
2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide
CID 94215734
N-(2-ethylphenyl)-2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142493
N-(2,4-dimethylphenyl)-2-[8-[(3S)-3-methylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 94215702
N-(3-chloro-4-fluorophenyl)-2-[8-[4-(2-methylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142562
N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 51364860
ethyl 2-[[2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetyl]amino]benzoate
CID 53142430
N-(3-chloro-4-methylphenyl)-2-[8-[(3S)-3-methylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 94215719
2-[8-[cyclohexyl(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2,5-difluorophenyl)acetamide
CID 53142445
2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-methylphenyl)acetamide
CID 95095023
2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 95919911
2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53142512

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide (CID 53142428) is N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide is Cc1ccc(F)cc1NC(=O)Cn1nc2c(N3CCSCC3)nccn2c1=O.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide?
The InChIKey is LMYXSPRPQNMODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O2S/c1-12-2-3-13(19)10-14(12)21-15(26)11-25-18(27)24-5-4-20-16(17(24)22-25)23-6-8-28-9-7-23/h2-5,10H,6-9,11H2,1H3,(H,21,26).
What are the key properties of N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide?
N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide has a molecular weight of 402.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-2-(3-oxo-8-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide is sourced from PubChem (CID 53142428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).