3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea

C26H31ClN4O2 — CID 46015039

IUPAC3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
SMILESCC(C)CN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C26H31ClN4O2/c1-19(2)17-31(26(32)28-22-13-9-12-21(27)16-22)18-23-24(20-10-5-3-6-11-20)29-33-25(23)30-14-7-4-8-15-30/h3,5-6,9-13,16,19H,4,7-8,14-15,17-18H2,1-2H3,(H,28,32)
InChIKeyHMKFDWGYZYASQJ-UHFFFAOYSA-N
MW467.01 g/mol
LogP6.68
Rot. Bonds7

About 3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea

3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea (PubChem CID 46015039) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
PubChem CID46015039
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Name3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
SMILESCC(C)CN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C26H31ClN4O2/c1-19(2)17-31(26(32)28-22-13-9-12-21(27)16-22)18-23-24(20-10-5-3-6-11-20)29-33-25(23)30-14-7-4-8-15-30/h3,5-6,9-13,16,19H,4,7-8,14-15,17-18H2,1-2H3,(H,28,32)
InChIKeyHMKFDWGYZYASQJ-UHFFFAOYSA-N
XLogP6.68
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-1-(2-methoxyethyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
CID 42843747
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
1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
CID 46027947
N-[2-(dimethylamino)ethyl]-3-methyl-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]butanamide
CID 42843712
1-cyclopropyl-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
CID 46023784
N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide
CID 46015804
3-fluoro-N-[[5-(4-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 24718182
4-chloro-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46023492
N-(3-chlorophenyl)-5-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 46298051
N-[2-(dimethylamino)ethyl]-3-methoxy-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46027793
3-methoxy-N-(3-methylbutyl)-N-[[5-(4-methylpiperazin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]benzamide
CID 42843865
2-methoxy-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-N-propylbenzamide
CID 24719794

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea?
The IUPAC name of 3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea (CID 46015039) is 3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea is CC(C)CN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea?
The InChIKey is HMKFDWGYZYASQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-19(2)17-31(26(32)28-22-13-9-12-21(27)16-22)18-23-24(20-10-5-3-6-11-20)29-33-25(23)30-14-7-4-8-15-30/h3,5-6,9-13,16,19H,4,7-8,14-15,17-18H2,1-2H3,(H,28,32).
What are the key properties of 3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea?
3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea has a molecular weight of 467.01 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea is sourced from PubChem (CID 46015039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).