3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea

C20H20BrN3O2 — CID 66578181

IUPAC3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea
SMILESCc1noc(-c2ccc(Br)cc2)c1NC(=O)N(C)[C@H](C)c1ccccc1
InChIInChI=1S/C20H20BrN3O2/c1-13-18(19(26-23-13)16-9-11-17(21)12-10-16)22-20(25)24(3)14(2)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyCRHAJAOTOREWLO-CQSZACIVSA-N
MW414.30 g/mol
LogP5.64
Rot. Bonds4

About 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea

3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea (PubChem CID 66578181) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea
PubChem CID66578181
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea
SMILESCc1noc(-c2ccc(Br)cc2)c1NC(=O)N(C)[C@H](C)c1ccccc1
InChIInChI=1S/C20H20BrN3O2/c1-13-18(19(26-23-13)16-9-11-17(21)12-10-16)22-20(25)24(3)14(2)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyCRHAJAOTOREWLO-CQSZACIVSA-N
XLogP5.64
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea?
The IUPAC name of 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea (CID 66578181) is 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea is Cc1noc(-c2ccc(Br)cc2)c1NC(=O)N(C)[C@H](C)c1ccccc1.
What is the InChIKey of 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea?
The InChIKey is CRHAJAOTOREWLO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-13-18(19(26-23-13)16-9-11-17(21)12-10-16)22-20(25)24(3)14(2)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,22,25)/t14-/m1/s1.
What are the key properties of 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea?
3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea has a molecular weight of 414.30 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 66578181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).