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

C20H23ClN6O2 — CID 94215719

IUPACN-(3-chloro-4-methylphenyl)-2-[8-[(3S)-3-methylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2nc3c(N4CCC[C@H](C)C4)nccn3c2=O)cc1Cl
InChIInChI=1S/C20H23ClN6O2/c1-13-4-3-8-25(11-13)18-19-24-27(20(29)26(19)9-7-22-18)12-17(28)23-15-6-5-14(2)16(21)10-15/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeyXEPJEXFFWNCGLD-ZDUSSCGKSA-N
MW414.90 g/mol
LogP2.73
Rot. Bonds4

About 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

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 (PubChem CID 94215719) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[8-[(3S)-3-methylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
PubChem CID94215719
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[8-[(3S)-3-methylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2nc3c(N4CCC[C@H](C)C4)nccn3c2=O)cc1Cl
InChIInChI=1S/C20H23ClN6O2/c1-13-4-3-8-25(11-13)18-19-24-27(20(29)26(19)9-7-22-18)12-17(28)23-15-6-5-14(2)16(21)10-15/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeyXEPJEXFFWNCGLD-ZDUSSCGKSA-N
XLogP2.73
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
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-(3-chloro-4-methylphenyl)-2-[8-(3-fluorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53141844
N-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109218235
N-(3-chloro-4-methylphenyl)-2-[11-(4-fluorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
CID 56685309
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 147250479
N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53141865
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
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
N-(3-chloro-4-methylphenyl)-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)acetamide
CID 121052428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)Cn2nc3c(N4CCC[C@H](C)C4)nccn3c2=O)cc1Cl.
What is the InChIKey of 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?
The InChIKey is XEPJEXFFWNCGLD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-13-4-3-8-25(11-13)18-19-24-27(20(29)26(19)9-7-22-18)12-17(28)23-15-6-5-14(2)16(21)10-15/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,23,28)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 414.90 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 94215719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).