3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea

C25H28ClFN4O2 — CID 46023781

IUPAC3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea
SMILESCCN(CC)c1onc(-c2ccc(F)cc2)c1CN(CC1CC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H28ClFN4O2/c1-3-30(4-2)24-22(23(29-33-24)18-10-12-20(27)13-11-18)16-31(15-17-8-9-17)25(32)28-21-7-5-6-19(26)14-21/h5-7,10-14,17H,3-4,8-9,15-16H2,1-2H3,(H,28,32)
InChIKeyQEJFJDQUKNECOL-UHFFFAOYSA-N
MW470.98 g/mol
LogP6.42
Rot. Bonds9

About 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea

3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea (PubChem CID 46023781) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea
PubChem CID46023781
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC Name3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea
SMILESCCN(CC)c1onc(-c2ccc(F)cc2)c1CN(CC1CC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H28ClFN4O2/c1-3-30(4-2)24-22(23(29-33-24)18-10-12-20(27)13-11-18)16-31(15-17-8-9-17)25(32)28-21-7-5-6-19(26)14-21/h5-7,10-14,17H,3-4,8-9,15-16H2,1-2H3,(H,28,32)
InChIKeyQEJFJDQUKNECOL-UHFFFAOYSA-N
XLogP6.42
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea with MolForge

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Related Compounds

N-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93206867
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CID 93207896
N-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 24719645
3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
CID 46015039
N-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-3-methyl-N-propan-2-ylbutanamide
CID 24719682
3-(3-chlorophenyl)-1-(2-methoxyethyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
CID 42843747
N-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 46023691
N-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93206888
3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 52507120
N-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 93206878
1-(4-aminocyclohexyl)-3-(3-chlorophenyl)-1-ethylurea
CID 79115256
3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
CID 46012903

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea?
The IUPAC name of 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea (CID 46023781) is 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea is CCN(CC)c1onc(-c2ccc(F)cc2)c1CN(CC1CC1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea?
The InChIKey is QEJFJDQUKNECOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-3-30(4-2)24-22(23(29-33-24)18-10-12-20(27)13-11-18)16-31(15-17-8-9-17)25(32)28-21-7-5-6-19(26)14-21/h5-7,10-14,17H,3-4,8-9,15-16H2,1-2H3,(H,28,32).
What are the key properties of 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea?
3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea has a molecular weight of 470.98 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl]urea is sourced from PubChem (CID 46023781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).