2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile

C31H31ClN4O2 — CID 51699172

IUPAC2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
SMILESCCc1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)N2CCCC2)cc1
InChIInChI=1S/C31H31ClN4O2/c1-2-22-9-11-23(12-10-22)29(36-17-5-6-18-36)20-34-31-28(19-33)35-30(38-31)24-13-15-26(16-14-24)37-21-25-7-3-4-8-27(25)32/h3-4,7-16,29,34H,2,5-6,17-18,20-21H2,1H3/t29-/m0/s1
InChIKeyILOOMXJLTUXVKQ-LJAQVGFWSA-N
MW527.07 g/mol
LogP7.26
Rot. Bonds10

About 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile

2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile (PubChem CID 51699172) has the molecular formula C31H31ClN4O2 and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
PubChem CID51699172
Molecular FormulaC31H31ClN4O2
Molecular Weight527.07 g/mol
Exact Mass526.21
IUPAC Name2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
SMILESCCc1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)N2CCCC2)cc1
InChIInChI=1S/C31H31ClN4O2/c1-2-22-9-11-23(12-10-22)29(36-17-5-6-18-36)20-34-31-28(19-33)35-30(38-31)24-13-15-26(16-14-24)37-21-25-7-3-4-8-27(25)32/h3-4,7-16,29,34H,2,5-6,17-18,20-21H2,1H3/t29-/m0/s1
InChIKeyILOOMXJLTUXVKQ-LJAQVGFWSA-N
XLogP7.26
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 98199082
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 98199295
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 98199294
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699232
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46299768
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 18822744
5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34925081
5-[[(2S)-2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 35142556
5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699204
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 18822760
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 40632224

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile (CID 51699172) is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile is CCc1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)N2CCCC2)cc1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The InChIKey is ILOOMXJLTUXVKQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31ClN4O2/c1-2-22-9-11-23(12-10-22)29(36-17-5-6-18-36)20-34-31-28(19-33)35-30(38-31)24-13-15-26(16-14-24)37-21-25-7-3-4-8-27(25)32/h3-4,7-16,29,34H,2,5-6,17-18,20-21H2,1H3/t29-/m0/s1.
What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile has a molecular weight of 527.07 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51699172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).