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

C29H26Cl2N4O2 — CID 46300085

IUPAC2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCC(c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C29H26Cl2N4O2/c30-23-11-7-20(8-12-23)27(35-15-3-4-16-35)18-33-29-26(17-32)34-28(37-29)21-9-13-24(14-10-21)36-19-22-5-1-2-6-25(22)31/h1-2,5-14,27,33H,3-4,15-16,18-19H2
InChIKeyOMALFAHZZSXWKW-UHFFFAOYSA-N
MW533.46 g/mol
LogP7.35
Rot. Bonds9

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

2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile (PubChem CID 46300085) has the molecular formula C29H26Cl2N4O2 and a molecular weight of 533.46 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
PubChem CID46300085
Molecular FormulaC29H26Cl2N4O2
Molecular Weight533.46 g/mol
Exact Mass532.14
IUPAC Name2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCC(c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C29H26Cl2N4O2/c30-23-11-7-20(8-12-23)27(35-15-3-4-16-35)18-33-29-26(17-32)34-28(37-29)21-9-13-24(14-10-21)36-19-22-5-1-2-6-25(22)31/h1-2,5-14,27,33H,3-4,15-16,18-19H2
InChIKeyOMALFAHZZSXWKW-UHFFFAOYSA-N
XLogP7.35
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.46
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699172
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-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699232
5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34925081
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46299768
5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699204
5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699180
2-(4-chlorophenyl)-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 35345526
2-[(4-chlorophenoxy)methyl]-5-[[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46300073
2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699336

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile (CID 46300085) is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCC(c1ccc(Cl)cc1)N1CCCC1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The InChIKey is OMALFAHZZSXWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O2/c30-23-11-7-20(8-12-23)27(35-15-3-4-16-35)18-33-29-26(17-32)34-28(37-29)21-9-13-24(14-10-21)36-19-22-5-1-2-6-25(22)31/h1-2,5-14,27,33H,3-4,15-16,18-19H2.
What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile has a molecular weight of 533.46 g/mol, XLogP of 7.35, 9 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-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 46300085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).