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

C29H26Cl2N4O3 — CID 98199295

IUPAC2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C29H26Cl2N4O3/c30-23-9-5-20(6-10-23)27(35-13-15-36-16-14-35)18-33-29-26(17-32)34-28(38-29)21-7-11-24(12-8-21)37-19-22-3-1-2-4-25(22)31/h1-12,27,33H,13-16,18-19H2/t27-/m1/s1
InChIKeyALYUPKYJECBYEI-HHHXNRCGSA-N
MW549.46 g/mol
LogP6.58
Rot. Bonds9

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

2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile (PubChem CID 98199295) has the molecular formula C29H26Cl2N4O3 and a molecular weight of 549.46 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
PubChem CID98199295
Molecular FormulaC29H26Cl2N4O3
Molecular Weight549.46 g/mol
Exact Mass548.14
IUPAC Name2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C29H26Cl2N4O3/c30-23-9-5-20(6-10-23)27(35-13-15-36-16-14-35)18-33-29-26(17-32)34-28(38-29)21-7-11-24(12-8-21)37-19-22-3-1-2-4-25(22)31/h1-12,27,33H,13-16,18-19H2/t27-/m1/s1
InChIKeyALYUPKYJECBYEI-HHHXNRCGSA-N
XLogP6.58
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.46
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 98199082
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
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-chlorophenoxy)methyl]-5-[[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699336
2-[(4-chlorophenoxy)methyl]-5-[[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46300073
5-[[(2S)-2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 35142556
2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699251
2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699252
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile (CID 98199295) is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCOCC1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The InChIKey is ALYUPKYJECBYEI-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H26Cl2N4O3/c30-23-9-5-20(6-10-23)27(35-13-15-36-16-14-35)18-33-29-26(17-32)34-28(38-29)21-7-11-24(12-8-21)37-19-22-3-1-2-4-25(22)31/h1-12,27,33H,13-16,18-19H2/t27-/m1/s1.
What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile has a molecular weight of 549.46 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 98199295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).