N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide

C21H23FN6O3 — CID 22548170

IUPACN-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide
SMILESCC1CCCC(C)N1C(=O)Cn1cnc(NC(=O)c2cc(-c3ccc(F)cc3)no2)n1
InChIInChI=1S/C21H23FN6O3/c1-13-4-3-5-14(2)28(13)19(29)11-27-12-23-21(25-27)24-20(30)18-10-17(26-31-18)15-6-8-16(22)9-7-15/h6-10,12-14H,3-5,11H2,1-2H3,(H,24,25,30)
InChIKeyWRQBDYWYIHHAAX-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.11
Rot. Bonds5

About N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide

N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide (PubChem CID 22548170) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide
PubChem CID22548170
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC NameN-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide
SMILESCC1CCCC(C)N1C(=O)Cn1cnc(NC(=O)c2cc(-c3ccc(F)cc3)no2)n1
InChIInChI=1S/C21H23FN6O3/c1-13-4-3-5-14(2)28(13)19(29)11-27-12-23-21(25-27)24-20(30)18-10-17(26-31-18)15-6-8-16(22)9-7-15/h6-10,12-14H,3-5,11H2,1-2H3,(H,24,25,30)
InChIKeyWRQBDYWYIHHAAX-UHFFFAOYSA-N
XLogP3.11
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 42638781
US11306078, Example 4.038
CID 141678108
US11306078, Example 4.047
CID 141678209
N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 57513797
3-(4-fluorophenyl)-N-{5-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-yl}-1,2-oxazole-5-carboxamide
CID 6624059
3-(4-fluorophenyl)-N-{5-methyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-pyrazol-3-yl}-1,2-oxazole-5-carboxamide
CID 17096064
[4-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 32016235
3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]piperidine
CID 53529305
3-Phenyl-5-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
CID 53588372
3-(4-Methylphenyl)-5-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
CID 53589676
3-(3,4-difluorophenyl)-5-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 56746045
4-[[3-(4-Methylphenyl)-1,2-oxazol-5-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 56802768

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide (CID 22548170) is N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide is CC1CCCC(C)N1C(=O)Cn1cnc(NC(=O)c2cc(-c3ccc(F)cc3)no2)n1.
What is the InChIKey of N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is WRQBDYWYIHHAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-13-4-3-5-14(2)28(13)19(29)11-27-12-23-21(25-27)24-20(30)18-10-17(26-31-18)15-6-8-16(22)9-7-15/h6-10,12-14H,3-5,11H2,1-2H3,(H,24,25,30).
What are the key properties of N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide?
N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 22548170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).