5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile

C18H12ClN3O3 — CID 40622216

IUPAC5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H12ClN3O3/c19-13-4-2-12(3-5-13)17-22-14(8-20)18(25-17)21-9-11-1-6-15-16(7-11)24-10-23-15/h1-7,21H,9-10H2
InChIKeyKHOOWJREKLGCBB-UHFFFAOYSA-N
MW353.77 g/mol
LogP4.21
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile

5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 40622216) has the molecular formula C18H12ClN3O3 and a molecular weight of 353.77 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
PubChem CID40622216
Molecular FormulaC18H12ClN3O3
Molecular Weight353.77 g/mol
Exact Mass353.06
IUPAC Name5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H12ClN3O3/c19-13-4-2-12(3-5-13)17-22-14(8-20)18(25-17)21-9-11-1-6-15-16(7-11)24-10-23-15/h1-7,21H,9-10H2
InChIKeyKHOOWJREKLGCBB-UHFFFAOYSA-N
XLogP4.21
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylamino)-2-propyl-1,3-oxazole-4-carbonitrile
CID 17012726
5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 16958074
5-(1,3-benzodioxol-5-ylamino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2372875
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391526
5-(1,3-benzodioxol-5-ylmethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200360
5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750525
5-[(4-fluorophenyl)methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2408635
2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4218608
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 18822744
5-(1,3-benzodioxol-5-ylmethylamino)pyrazine-2-carbonitrile
CID 63658356
methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 46358766
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 664710

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile (CID 40622216) is 5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is KHOOWJREKLGCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3/c19-13-4-2-12(3-5-13)17-22-14(8-20)18(25-17)21-9-11-1-6-15-16(7-11)24-10-23-15/h1-7,21H,9-10H2.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile?
5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 353.77 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 40622216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).