5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile

C23H23N5O3 — CID 43865881

IUPAC5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(C(CNc2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)N2CCCC2)cc1
InChIInChI=1S/C23H23N5O3/c1-16-8-10-17(11-9-16)21(27-12-4-5-13-27)15-25-23-19(14-24)26-22(31-23)18-6-2-3-7-20(18)28(29)30/h2-3,6-11,21,25H,4-5,12-13,15H2,1H3
InChIKeyKWSDWEINJJAVJR-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.68
Rot. Bonds7

About 5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile

5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 43865881) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
PubChem CID43865881
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(C(CNc2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)N2CCCC2)cc1
InChIInChI=1S/C23H23N5O3/c1-16-8-10-17(11-9-16)21(27-12-4-5-13-27)15-25-23-19(14-24)26-22(31-23)18-6-2-3-7-20(18)28(29)30/h2-3,6-11,21,25H,4-5,12-13,15H2,1H3
InChIKeyKWSDWEINJJAVJR-UHFFFAOYSA-N
XLogP4.68
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-yl)-5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 139582550
2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile
CID 43865830
2-(4-methylphenyl)-5-[[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 35180679
5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34925081
5-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-pyridin-3-yl-1,3-oxazole-4-carbonitrile
CID 46300371
5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-2-pyridin-3-yl-1,3-oxazole-4-carbonitrile
CID 46300372
2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 43865837
2-(fluoromethyl)-5-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 56726033
2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile
CID 46299941
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46300085
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699172
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine
CID 171336580

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile (CID 43865881) is 5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile is Cc1ccc(C(CNc2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)N2CCCC2)cc1.
What is the InChIKey of 5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is KWSDWEINJJAVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-16-8-10-17(11-9-16)21(27-12-4-5-13-27)15-25-23-19(14-24)26-22(31-23)18-6-2-3-7-20(18)28(29)30/h2-3,6-11,21,25H,4-5,12-13,15H2,1H3.
What are the key properties of 5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile?
5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 417.47 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 43865881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).