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

C18H21BrN4O3 — CID 167101030

IUPACtert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]carbamate
SMILESCn1cnc(-c2ccc(C3CC(Br)=NO3)cc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H21BrN4O3/c1-18(2,3)25-17(24)21-13-7-11(15-8-16(19)22-26-15)5-6-12(13)14-9-23(4)10-20-14/h5-7,9-10,15H,8H2,1-4H3,(H,21,24)
InChIKeyKXBNTMJOZCZVTP-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.60
Rot. Bonds3

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

tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]carbamate (PubChem CID 167101030) has the molecular formula C18H21BrN4O3 and a molecular weight of 421.30 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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]carbamate
PubChem CID167101030
Molecular FormulaC18H21BrN4O3
Molecular Weight421.30 g/mol
Exact Mass420.08
IUPAC Nametert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]carbamate
SMILESCn1cnc(-c2ccc(C3CC(Br)=NO3)cc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H21BrN4O3/c1-18(2,3)25-17(24)21-13-7-11(15-8-16(19)22-26-15)5-6-12(13)14-9-23(4)10-20-14/h5-7,9-10,15H,8H2,1-4H3,(H,21,24)
InChIKeyKXBNTMJOZCZVTP-UHFFFAOYSA-N
XLogP4.60
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

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]carbamate?
The IUPAC name of tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]carbamate (CID 167101030) is tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]carbamate.
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]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]carbamate is Cn1cnc(-c2ccc(C3CC(Br)=NO3)cc2NC(=O)OC(C)(C)C)c1.
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]carbamate?
The InChIKey is KXBNTMJOZCZVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3/c1-18(2,3)25-17(24)21-13-7-11(15-8-16(19)22-26-15)5-6-12(13)14-9-23(4)10-20-14/h5-7,9-10,15H,8H2,1-4H3,(H,21,24).
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]carbamate?
tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]carbamate has a molecular weight of 421.30 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 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]carbamate is sourced from PubChem (CID 167101030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).