tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate

C19H23BrN4O3 — CID 163393580

IUPACtert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(C2CC(Br)=NO2)ccc1-c1cn(C)cn1
InChIInChI=1S/C19H23BrN4O3/c1-19(2,3)26-18(25)24(5)15-8-12(16-9-17(20)22-27-16)6-7-13(15)14-10-23(4)11-21-14/h6-8,10-11,16H,9H2,1-5H3
InChIKeySMQMXIMIWPCSJP-UHFFFAOYSA-N
MW435.32 g/mol
LogP4.63
Rot. Bonds3

About tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate

tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate (PubChem CID 163393580) has the molecular formula C19H23BrN4O3 and a molecular weight of 435.32 g/mol. Its IUPAC name is tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate
PubChem CID163393580
Molecular FormulaC19H23BrN4O3
Molecular Weight435.32 g/mol
Exact Mass434.10
IUPAC Nametert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(C2CC(Br)=NO2)ccc1-c1cn(C)cn1
InChIInChI=1S/C19H23BrN4O3/c1-19(2,3)26-18(25)24(5)15-8-12(16-9-17(20)22-27-16)6-7-13(15)14-10-23(4)11-21-14/h6-8,10-11,16H,9H2,1-5H3
InChIKeySMQMXIMIWPCSJP-UHFFFAOYSA-N
XLogP4.63
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 155344218
5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 155353603
5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 155344578
5-(4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 155732724
tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 163393552
5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393565
5-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393600
5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393609
tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane
CID 164595979
4-(3-Bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline
CID 163393625
tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]carbamate
CID 167101030

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate (CID 163393580) is tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(C2CC(Br)=NO2)ccc1-c1cn(C)cn1.
What is the InChIKey of tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate?
The InChIKey is SMQMXIMIWPCSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O3/c1-19(2,3)26-18(25)24(5)15-8-12(16-9-17(20)22-27-16)6-7-13(15)14-10-23(4)11-21-14/h6-8,10-11,16H,9H2,1-5H3.
What are the key properties of tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate?
tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate has a molecular weight of 435.32 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 163393580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).