3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide

C17H20BrN3O3 — CID 5121971

IUPAC3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
SMILESCc1cc(NC(=O)CN(C(=O)c2cccc(Br)c2)C(C)(C)C)no1
InChIInChI=1S/C17H20BrN3O3/c1-11-8-14(20-24-11)19-15(22)10-21(17(2,3)4)16(23)12-6-5-7-13(18)9-12/h5-9H,10H2,1-4H3,(H,19,20,22)
InChIKeyRSMMJIZEJXPUNB-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.62
Rot. Bonds4

About 3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide

3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide (PubChem CID 5121971) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
PubChem CID5121971
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
SMILESCc1cc(NC(=O)CN(C(=O)c2cccc(Br)c2)C(C)(C)C)no1
InChIInChI=1S/C17H20BrN3O3/c1-11-8-14(20-24-11)19-15(22)10-21(17(2,3)4)16(23)12-6-5-7-13(18)9-12/h5-9H,10H2,1-4H3,(H,19,20,22)
InChIKeyRSMMJIZEJXPUNB-UHFFFAOYSA-N
XLogP3.62
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-cyclopropyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 3456125
N-tert-butyl-4-methoxy-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 814002
N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 42768772
N-tert-butyl-2,4-dichloro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 4518095
2-(3-bromophenyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]acetamide
CID 113002377
3-amino-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 60947012
N-ethyl-3-methoxy-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 814442
3-(methanesulfonamido)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 46469975
2-(N-ethylanilino)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 47121660
N-[2-(diethylamino)ethyl]-3-methoxy-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 4080843
ethyl 3-[ethyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]benzoate
CID 47064513
N-[3-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 51267589

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide (CID 5121971) is 3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide is Cc1cc(NC(=O)CN(C(=O)c2cccc(Br)c2)C(C)(C)C)no1.
What is the InChIKey of 3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide?
The InChIKey is RSMMJIZEJXPUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-11-8-14(20-24-11)19-15(22)10-21(17(2,3)4)16(23)12-6-5-7-13(18)9-12/h5-9H,10H2,1-4H3,(H,19,20,22).
What are the key properties of 3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide?
3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide has a molecular weight of 394.27 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 5121971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).