1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea

C36H38ClFN8O4 — CID 158052745

IUPAC1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea
SMILESNC1=N[C@@H](CCc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)CO1.NC1=N[C@@H](CCc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CO1
InChIInChI=1S/C18H19ClN4O2.C18H19FN4O2/c19-13-2-1-3-15(10-13)23-18(24)22-14-7-4-12(5-8-14)6-9-16-11-25-17(20)21-16;19-13-4-9-15(10-5-13)23-18(24)22-14-6-1-12(2-7-14)3-8-16-11-25-17(20)21-16/h1-5,7-8,10,16H,6,9,11H2,(H2,20,21)(H2,22,23,24);1-2,4-7,9-10,16H,3,8,11H2,(H2,20,21)(H2,22,23,24)/t2*16-/m00/s1
InChIKeyFJRGXNPXRXVQCU-QSZVZPBDSA-N
MW701.20 g/mol
LogP6.75
Rot. Bonds10

About 1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea

1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea (PubChem CID 158052745) has the molecular formula C36H38ClFN8O4 and a molecular weight of 701.20 g/mol. Its IUPAC name is 1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea
PubChem CID158052745
Molecular FormulaC36H38ClFN8O4
Molecular Weight701.20 g/mol
Exact Mass700.27
IUPAC Name1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea
SMILESNC1=N[C@@H](CCc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)CO1.NC1=N[C@@H](CCc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CO1
InChIInChI=1S/C18H19ClN4O2.C18H19FN4O2/c19-13-2-1-3-15(10-13)23-18(24)22-14-7-4-12(5-8-14)6-9-16-11-25-17(20)21-16;19-13-4-9-15(10-5-13)23-18(24)22-14-6-1-12(2-7-14)3-8-16-11-25-17(20)21-16/h1-5,7-8,10,16H,6,9,11H2,(H2,20,21)(H2,22,23,24);1-2,4-7,9-10,16H,3,8,11H2,(H2,20,21)(H2,22,23,24)/t2*16-/m00/s1
InChIKeyFJRGXNPXRXVQCU-QSZVZPBDSA-N
XLogP6.75
TPSA177.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.20
LogP ≤ 56.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea
CID 53235413
N-[4-[2-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)ethyl]phenyl]-6-chloro-3-fluoropyridine-2-carboxamide
CID 76747740
N-[4-[2-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)ethyl]phenyl]-5-chloropyridine-2-carboxamide
CID 76747754
N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(4-chlorophenyl)-2-methylpropanamide
CID 53234386
1-(3-chlorophenyl)-3-[4-(2-hydroxyethyl)phenyl]urea
CID 61221273
N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-1-pyridin-4-ylcyclopropane-1-carboxamide
CID 58256334
N-[4-[2-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)ethyl]phenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 67151584
1-N-(3-chlorophenyl)-2-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109137746
N'-(3-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948432
1-(3-chlorophenyl)-3-(2,4-difluorophenyl)urea
CID 898171
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea (CID 158052745) is 1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea is NC1=N[C@@H](CCc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)CO1.NC1=N[C@@H](CCc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CO1.
What is the InChIKey of 1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is FJRGXNPXRXVQCU-QSZVZPBDSA-N. The full InChI is InChI=1S/C18H19ClN4O2.C18H19FN4O2/c19-13-2-1-3-15(10-13)23-18(24)22-14-7-4-12(5-8-14)6-9-16-11-25-17(20)21-16;19-13-4-9-15(10-5-13)23-18(24)22-14-6-1-12(2-7-14)3-8-16-11-25-17(20)21-16/h1-5,7-8,10,16H,6,9,11H2,(H2,20,21)(H2,22,23,24);1-2,4-7,9-10,16H,3,8,11H2,(H2,20,21)(H2,22,23,24)/t2*16-/m00/s1.
What are the key properties of 1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea?
1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 701.20 g/mol, XLogP of 6.75, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 158052745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).