2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile

C25H20ClN3O2 — CID 163347471

IUPAC2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
SMILESCc1c(Cl)cccc1Oc1ccc(CNc2oc(Cc3ccccc3)nc2C#N)cc1
InChIInChI=1S/C25H20ClN3O2/c1-17-21(26)8-5-9-23(17)30-20-12-10-19(11-13-20)16-28-25-22(15-27)29-24(31-25)14-18-6-3-2-4-7-18/h2-13,28H,14,16H2,1H3
InChIKeyJRNVVRYIFHVXNS-UHFFFAOYSA-N
MW429.91 g/mol
LogP6.50
Rot. Bonds7

About 2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile

2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 163347471) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
PubChem CID163347471
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
SMILESCc1c(Cl)cccc1Oc1ccc(CNc2oc(Cc3ccccc3)nc2C#N)cc1
InChIInChI=1S/C25H20ClN3O2/c1-17-21(26)8-5-9-23(17)30-20-12-10-19(11-13-20)16-28-25-22(15-27)29-24(31-25)14-18-6-3-2-4-7-18/h2-13,28H,14,16H2,1H3
InChIKeyJRNVVRYIFHVXNS-UHFFFAOYSA-N
XLogP6.50
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 163347468
5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
CID 829684
2-benzyl-5-(2-hydroxyethylamino)-1,3-oxazole-4-carbonitrile
CID 163347759
5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1080245
5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 155943204
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 18822744
1-chloro-2-methyl-3-phenoxybenzene
CID 54026510
5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 171692000
2-[(4-methylphenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 1080223
2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 3916194
5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 155943072
5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200328

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile (CID 163347471) is 2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile is Cc1c(Cl)cccc1Oc1ccc(CNc2oc(Cc3ccccc3)nc2C#N)cc1.
What is the InChIKey of 2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is JRNVVRYIFHVXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-17-21(26)8-5-9-23(17)30-20-12-10-19(11-13-20)16-28-25-22(15-27)29-24(31-25)14-18-6-3-2-4-7-18/h2-13,28H,14,16H2,1H3.
What are the key properties of 2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile?
2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 429.91 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 163347471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).