3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile

C25H25N5O2 — CID 121293059

IUPAC3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1cc(-c2c(C)noc2C)cc2[nH]c(NC3CCOCC3)nc12
InChIInChI=1S/C25H25N5O2/c1-14-4-5-17(13-26)10-20(14)21-11-18(23-15(2)30-32-16(23)3)12-22-24(21)29-25(28-22)27-19-6-8-31-9-7-19/h4-5,10-12,19H,6-9H2,1-3H3,(H2,27,28,29)
InChIKeyDDDOMBZHTQNONY-UHFFFAOYSA-N
MW427.51 g/mol
LogP5.27
Rot. Bonds4

About 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile

3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile (PubChem CID 121293059) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile
PubChem CID121293059
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1cc(-c2c(C)noc2C)cc2[nH]c(NC3CCOCC3)nc12
InChIInChI=1S/C25H25N5O2/c1-14-4-5-17(13-26)10-20(14)21-11-18(23-15(2)30-32-16(23)3)12-22-24(21)29-25(28-22)27-19-6-8-31-9-7-19/h4-5,10-12,19H,6-9H2,1-3H3,(H2,27,28,29)
InChIKeyDDDOMBZHTQNONY-UHFFFAOYSA-N
XLogP5.27
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile (CID 121293059) is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1-c1cc(-c2c(C)noc2C)cc2[nH]c(NC3CCOCC3)nc12.
What is the InChIKey of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile?
The InChIKey is DDDOMBZHTQNONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-14-4-5-17(13-26)10-20(14)21-11-18(23-15(2)30-32-16(23)3)12-22-24(21)29-25(28-22)27-19-6-8-31-9-7-19/h4-5,10-12,19H,6-9H2,1-3H3,(H2,27,28,29).
What are the key properties of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile?
3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile has a molecular weight of 427.51 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile is sourced from PubChem (CID 121293059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).