3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea

C16H22ClN3O2 — CID 93143644

IUPAC3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea
SMILESCN(C[C@@H]1CC(c2ccc(Cl)cc2)=NO1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H22ClN3O2/c1-16(2,3)18-15(21)20(4)10-13-9-14(19-22-13)11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyFYIYEDGRIIKIPT-ZDUSSCGKSA-N
MW323.82 g/mol
LogP3.27
Rot. Bonds3

About 3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea

3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea (PubChem CID 93143644) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea
PubChem CID93143644
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea
SMILESCN(C[C@@H]1CC(c2ccc(Cl)cc2)=NO1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H22ClN3O2/c1-16(2,3)18-15(21)20(4)10-13-9-14(19-22-13)11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyFYIYEDGRIIKIPT-ZDUSSCGKSA-N
XLogP3.27
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea with MolForge

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Related Compounds

N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-methylbenzamide
CID 42816041
1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylurea
CID 42790422
methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
3-cyclohexyl-1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790421
3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 7415390
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-ethyl-2-methylpropanamide
CID 42669706
3-benzyl-1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790425
N,3,3-trimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide
CID 42790316
N-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopropanecarboxamide
CID 24715343
ethyl 2-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]acetate
CID 42790510
1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea
CID 93308098
N-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclobutanecarboxamide
CID 7295882

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea?
The IUPAC name of 3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea (CID 93143644) is 3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea?
The canonical SMILES for 3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea is CN(C[C@@H]1CC(c2ccc(Cl)cc2)=NO1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea?
The InChIKey is FYIYEDGRIIKIPT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-16(2,3)18-15(21)20(4)10-13-9-14(19-22-13)11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,21)/t13-/m0/s1.
What are the key properties of 3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea?
3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea has a molecular weight of 323.82 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea is sourced from PubChem (CID 93143644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).