5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile

C19H16ClN3O3 — CID 1080245

IUPAC5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(OCc2nc(C#N)c(NCc3ccccc3Cl)o2)cc1
InChIInChI=1S/C19H16ClN3O3/c1-24-14-6-8-15(9-7-14)25-12-18-23-17(10-21)19(26-18)22-11-13-4-2-3-5-16(13)20/h2-9,22H,11-12H2,1H3
InChIKeyATBVPFOKLJJQGP-UHFFFAOYSA-N
MW369.81 g/mol
LogP4.40
Rot. Bonds7

About 5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile

5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 1080245) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID1080245
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(OCc2nc(C#N)c(NCc3ccccc3Cl)o2)cc1
InChIInChI=1S/C19H16ClN3O3/c1-24-14-6-8-15(9-7-14)25-12-18-23-17(10-21)19(26-18)22-11-13-4-2-3-5-16(13)20/h2-9,22H,11-12H2,1H3
InChIKeyATBVPFOKLJJQGP-UHFFFAOYSA-N
XLogP4.40
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 1080245) is 5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile is COc1ccc(OCc2nc(C#N)c(NCc3ccccc3Cl)o2)cc1.
What is the InChIKey of 5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is ATBVPFOKLJJQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-24-14-6-8-15(9-7-14)25-12-18-23-17(10-21)19(26-18)22-11-13-4-2-3-5-16(13)20/h2-9,22H,11-12H2,1H3.
What are the key properties of 5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 369.81 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 1080245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).