3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

C18H22FN3O3 — CID 94382432

IUPAC3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1nc(NC(=O)N(Cc2cccc(F)c2)C[C@@H]2CCCO2)oc1C
InChIInChI=1S/C18H22FN3O3/c1-12-13(2)25-17(20-12)21-18(23)22(11-16-7-4-8-24-16)10-14-5-3-6-15(19)9-14/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,20,21,23)/t16-/m0/s1
InChIKeyWFCLHFIRSYZAGF-INIZCTEOSA-N
MW347.39 g/mol
LogP3.64
Rot. Bonds5

About 3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 94382432) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID94382432
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1nc(NC(=O)N(Cc2cccc(F)c2)C[C@@H]2CCCO2)oc1C
InChIInChI=1S/C18H22FN3O3/c1-12-13(2)25-17(20-12)21-18(23)22(11-16-7-4-8-24-16)10-14-5-3-6-15(19)9-14/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,20,21,23)/t16-/m0/s1
InChIKeyWFCLHFIRSYZAGF-INIZCTEOSA-N
XLogP3.64
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 94382432) is 3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is Cc1nc(NC(=O)N(Cc2cccc(F)c2)C[C@@H]2CCCO2)oc1C.
What is the InChIKey of 3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is WFCLHFIRSYZAGF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-12-13(2)25-17(20-12)21-18(23)22(11-16-7-4-8-24-16)10-14-5-3-6-15(19)9-14/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,20,21,23)/t16-/m0/s1.
What are the key properties of 3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 347.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[(3-fluorophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 94382432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).