5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C20H17N3O2 — CID 6200328

IUPAC5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1cccc(/C=C/c2nc(C#N)c(NCc3ccccc3)o2)c1
InChIInChI=1S/C20H17N3O2/c1-24-17-9-5-8-15(12-17)10-11-19-23-18(13-21)20(25-19)22-14-16-6-3-2-4-7-16/h2-12,22H,14H2,1H3/b11-10+
InChIKeyLIKCETOTPHDARB-ZHACJKMWSA-N
MW331.38 g/mol
LogP4.34
Rot. Bonds6

About 5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 6200328) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID6200328
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1cccc(/C=C/c2nc(C#N)c(NCc3ccccc3)o2)c1
InChIInChI=1S/C20H17N3O2/c1-24-17-9-5-8-15(12-17)10-11-19-23-18(13-21)20(25-19)22-14-16-6-3-2-4-7-16/h2-12,22H,14H2,1H3/b11-10+
InChIKeyLIKCETOTPHDARB-ZHACJKMWSA-N
XLogP4.34
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(ethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200321
5-(furan-2-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750511
5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750525
5-(1,3-benzodioxol-5-ylmethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200360
5-(2-methoxyethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750508
5-[(4-chlorophenyl)methylamino]-2-[(Z)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 98385823
2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
CID 40746038
2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 6200347
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 4750534
2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 6200318
2-[2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4750462
5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 18880328

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 6200328) is 5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is COc1cccc(/C=C/c2nc(C#N)c(NCc3ccccc3)o2)c1.
What is the InChIKey of 5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is LIKCETOTPHDARB-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-24-17-9-5-8-15(12-17)10-11-19-23-18(13-21)20(25-19)22-14-16-6-3-2-4-7-16/h2-12,22H,14H2,1H3/b11-10+.
What are the key properties of 5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 6200328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).