N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide

C16H18BrN3O2 — CID 20950980

IUPACN-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(CN3CCCC3)on2)ccc1Br
InChIInChI=1S/C16H18BrN3O2/c1-11-8-12(4-5-14(11)17)18-16(21)15-9-13(22-19-15)10-20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,18,21)
InChIKeyDKLOUIKJOFGWSH-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.59
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide

N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 20950980) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID20950980
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC NameN-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(CN3CCCC3)on2)ccc1Br
InChIInChI=1S/C16H18BrN3O2/c1-11-8-12(4-5-14(11)17)18-16(21)15-9-13(22-19-15)10-20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,18,21)
InChIKeyDKLOUIKJOFGWSH-UHFFFAOYSA-N
XLogP3.59
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950962
N-(2,6-dimethylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 46341535
N-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950969
N-[4-(morpholin-4-ylmethyl)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950987
N-(2-chloro-4-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950976
methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
CID 167827227
N-(4-bromo-3-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901793
N-[3-(1-methyltetrazol-5-yl)phenyl]-5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 155950743
5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide
CID 63570998
5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103232915
N-(3-fluorophenyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950886
6-[(4-bromo-3-methylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 43453090

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide (CID 20950980) is N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide is Cc1cc(NC(=O)c2cc(CN3CCCC3)on2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is DKLOUIKJOFGWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-11-8-12(4-5-14(11)17)18-16(21)15-9-13(22-19-15)10-20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,18,21).
What are the key properties of N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide?
N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 364.24 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20950980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).