5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C21H17N3O4 — CID 4750525

IUPAC5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1cccc(C=Cc2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C21H17N3O4/c1-25-16-4-2-3-14(9-16)6-8-20-24-17(11-22)21(28-20)23-12-15-5-7-18-19(10-15)27-13-26-18/h2-10,23H,12-13H2,1H3
InChIKeyHDPQPOLRVTUOCA-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.07
Rot. Bonds6

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

5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 4750525) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID4750525
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1cccc(C=Cc2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C21H17N3O4/c1-25-16-4-2-3-14(9-16)6-8-20-24-17(11-22)21(28-20)23-12-15-5-7-18-19(10-15)27-13-26-18/h2-10,23H,12-13H2,1H3
InChIKeyHDPQPOLRVTUOCA-UHFFFAOYSA-N
XLogP4.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200360
5-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200328
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
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
5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile
CID 17012726
5-[(4-chlorophenyl)methylamino]-2-[(Z)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 98385823
5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 40622216
2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 6200318
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-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 4750525) is 5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is COc1cccc(C=Cc2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is HDPQPOLRVTUOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-25-16-4-2-3-14(9-16)6-8-20-24-17(11-22)21(28-20)23-12-15-5-7-18-19(10-15)27-13-26-18/h2-10,23H,12-13H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 375.38 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4750525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).