2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile

C25H26N8O2 — CID 174198414

IUPAC2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESCC(C)(C)Cn1cc(-c2ccc(C(=O)N3CCN(c4nc5ncccc5o4)CC3)cc2C#N)nn1
InChIInChI=1S/C25H26N8O2/c1-25(2,3)16-33-15-20(29-30-33)19-7-6-17(13-18(19)14-26)23(34)31-9-11-32(12-10-31)24-28-22-21(35-24)5-4-8-27-22/h4-8,13,15H,9-12,16H2,1-3H3
InChIKeyFCHIWIBMXRAYOM-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.36
Rot. Bonds4

About 2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile

2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile (PubChem CID 174198414) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile
PubChem CID174198414
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESCC(C)(C)Cn1cc(-c2ccc(C(=O)N3CCN(c4nc5ncccc5o4)CC3)cc2C#N)nn1
InChIInChI=1S/C25H26N8O2/c1-25(2,3)16-33-15-20(29-30-33)19-7-6-17(13-18(19)14-26)23(34)31-9-11-32(12-10-31)24-28-22-21(35-24)5-4-8-27-22/h4-8,13,15H,9-12,16H2,1-3H3
InChIKeyFCHIWIBMXRAYOM-UHFFFAOYSA-N
XLogP3.36
TPSA116.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(4-methylphenyl)-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 46270792
5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile
CID 170942937
[4-(dimethylamino)phenyl]-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 163340026
(1,5-dimethylpyrazol-3-yl)-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 163340041
[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[1-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]phenyl]methanone
CID 155192157
(2-bromophenyl)-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 50755015
2-(2-chlorophenyl)-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethanone
CID 50754741
1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone
CID 134792559
[4-(1-tert-butyltriazol-4-yl)phenyl]-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155192550
2-(4-fluorophenyl)-1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethanone
CID 46270777
[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 46270760
1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-2-phenylpropan-1-one
CID 46270779

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile (CID 174198414) is 2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile is CC(C)(C)Cn1cc(-c2ccc(C(=O)N3CCN(c4nc5ncccc5o4)CC3)cc2C#N)nn1.
What is the InChIKey of 2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is FCHIWIBMXRAYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-25(2,3)16-33-15-20(29-30-33)19-7-6-17(13-18(19)14-26)23(34)31-9-11-32(12-10-31)24-28-22-21(35-24)5-4-8-27-22/h4-8,13,15H,9-12,16H2,1-3H3.
What are the key properties of 2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile?
2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 470.54 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 174198414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).