2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile

C26H29ClN4O3 — CID 51699251

IUPAC2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
SMILESCC(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1
InChIInChI=1S/C26H29ClN4O3/c1-18(2)19-3-5-20(6-4-19)24(31-11-13-32-14-12-31)16-29-26-23(15-28)30-25(34-26)17-33-22-9-7-21(27)8-10-22/h3-10,18,24,29H,11-14,16-17H2,1-2H3/t24-/m1/s1
InChIKeyWBSJSXJONRRZPG-XMMPIXPASA-N
MW481.00 g/mol
LogP5.39
Rot. Bonds9

About 2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile

2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile (PubChem CID 51699251) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
PubChem CID51699251
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
SMILESCC(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1
InChIInChI=1S/C26H29ClN4O3/c1-18(2)19-3-5-20(6-4-19)24(31-11-13-32-14-12-31)16-29-26-23(15-28)30-25(34-26)17-33-22-9-7-21(27)8-10-22/h3-10,18,24,29H,11-14,16-17H2,1-2H3/t24-/m1/s1
InChIKeyWBSJSXJONRRZPG-XMMPIXPASA-N
XLogP5.39
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699252
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-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699204
5-[[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699333
5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699180
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-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 98199294
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-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699289
2-(fluoromethyl)-5-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 56726033
5-[(2-morpholin-4-yl-2-phenylethyl)amino]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 43842696

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile (CID 51699251) is 2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile is CC(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile?
The InChIKey is WBSJSXJONRRZPG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-18(2)19-3-5-20(6-4-19)24(31-11-13-32-14-12-31)16-29-26-23(15-28)30-25(34-26)17-33-22-9-7-21(27)8-10-22/h3-10,18,24,29H,11-14,16-17H2,1-2H3/t24-/m1/s1.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile?
2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile has a molecular weight of 481.00 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51699251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).