1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea

C25H28ClFN4O3 — CID 93207896

IUPAC1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea
SMILESCC[C@H](C)N(Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H28ClFN4O3/c1-3-17(2)31(25(32)28-21-6-4-5-19(26)15-21)16-22-23(18-7-9-20(27)10-8-18)29-34-24(22)30-11-13-33-14-12-30/h4-10,15,17H,3,11-14,16H2,1-2H3,(H,28,32)/t17-/m0/s1
InChIKeyOLUBLWJSSGSVEE-KRWDZBQOSA-N
MW486.98 g/mol
LogP5.80
Rot. Bonds7

About 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea

1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea (PubChem CID 93207896) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea
PubChem CID93207896
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Name1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea
SMILESCC[C@H](C)N(Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H28ClFN4O3/c1-3-17(2)31(25(32)28-21-6-4-5-19(26)15-21)16-22-23(18-7-9-20(27)10-8-18)29-34-24(22)30-11-13-33-14-12-30/h4-10,15,17H,3,11-14,16H2,1-2H3,(H,28,32)/t17-/m0/s1
InChIKeyOLUBLWJSSGSVEE-KRWDZBQOSA-N
XLogP5.80
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-2-methylpropanamide
CID 93207761
N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 93207768
N-[(2R)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 93207767
N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-3-methoxybenzamide
CID 93207780
3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
CID 46015039
4-chloro-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46023492
N-[(2R)-butan-2-yl]-4-fluoro-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 93222594
N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide
CID 93222250
N-[(2R)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]cyclopropanecarboxamide
CID 93222239
N-[(2R)-butan-2-yl]-2-methyl-N-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]benzamide
CID 93207839
N-[(2S)-butan-2-yl]-N-[[3-(2-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-2-methylpropanamide
CID 93222599
N-butan-2-yl-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]cyclopentanecarboxamide
CID 46027710

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea (CID 93207896) is 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea is CC[C@H](C)N(Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea?
The InChIKey is OLUBLWJSSGSVEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c1-3-17(2)31(25(32)28-21-6-4-5-19(26)15-21)16-22-23(18-7-9-20(27)10-8-18)29-34-24(22)30-11-13-33-14-12-30/h4-10,15,17H,3,11-14,16H2,1-2H3,(H,28,32)/t17-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea?
1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea has a molecular weight of 486.98 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]urea is sourced from PubChem (CID 93207896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).