3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole

C25H28N4O2 — CID 122642106

IUPAC3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccccn1)n2C1CCOCC1
InChIInChI=1S/C25H28N4O2/c1-16(14-20-6-4-5-11-26-20)25-27-22-15-19(24-17(2)28-31-18(24)3)7-8-23(22)29(25)21-9-12-30-13-10-21/h4-8,11,15-16,21H,9-10,12-14H2,1-3H3
InChIKeyBTGPUVBZSUWADT-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.40
Rot. Bonds5

About 3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole

3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole (PubChem CID 122642106) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole
PubChem CID122642106
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccccn1)n2C1CCOCC1
InChIInChI=1S/C25H28N4O2/c1-16(14-20-6-4-5-11-26-20)25-27-22-15-19(24-17(2)28-31-18(24)3)7-8-23(22)29(25)21-9-12-30-13-10-21/h4-8,11,15-16,21H,9-10,12-14H2,1-3H3
InChIKeyBTGPUVBZSUWADT-UHFFFAOYSA-N
XLogP5.40
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole (CID 122642106) is 3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccccn1)n2C1CCOCC1.
What is the InChIKey of 3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole?
The InChIKey is BTGPUVBZSUWADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16(14-20-6-4-5-11-26-20)25-27-22-15-19(24-17(2)28-31-18(24)3)7-8-23(22)29(25)21-9-12-30-13-10-21/h4-8,11,15-16,21H,9-10,12-14H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole?
3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole has a molecular weight of 416.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 122642106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).