N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C18H13BrCl2N2O2 — CID 46232351

IUPACN-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccccc1Br
InChIInChI=1S/C18H13BrCl2N2O2/c1-10-15(18(24)22-9-11-5-2-3-6-12(11)19)17(23-25-10)16-13(20)7-4-8-14(16)21/h2-8H,9H2,1H3,(H,22,24)
InChIKeyMDJPUXHIEGHPKU-UHFFFAOYSA-N
MW440.12 g/mol
LogP5.65
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 46232351) has the molecular formula C18H13BrCl2N2O2 and a molecular weight of 440.12 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID46232351
Molecular FormulaC18H13BrCl2N2O2
Molecular Weight440.12 g/mol
Exact Mass437.95
IUPAC NameN-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccccc1Br
InChIInChI=1S/C18H13BrCl2N2O2/c1-10-15(18(24)22-9-11-5-2-3-6-12(11)19)17(23-25-10)16-13(20)7-4-8-14(16)21/h2-8H,9H2,1H3,(H,22,24)
InChIKeyMDJPUXHIEGHPKU-UHFFFAOYSA-N
XLogP5.65
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.12
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-[(2-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209694
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CID 112817008
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
CID 17409873
3-(2,6-dichlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 1070191
3-(2,6-dichlorophenyl)-5-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2-oxazole-4-carboxamide
CID 86836013
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CID 986975
3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylbutyl)-1,2-oxazole-4-carboxamide
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3-(2,6-dichlorophenyl)-5-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1,2-oxazole-4-carboxamide
CID 55572437
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
3-(2,6-dichlorophenyl)-N-hexyl-5-methyl-1,2-oxazole-4-carboxamide
CID 3360708
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 60516631
N-(cyclobutylmethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 46232351) is N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is MDJPUXHIEGHPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N2O2/c1-10-15(18(24)22-9-11-5-2-3-6-12(11)19)17(23-25-10)16-13(20)7-4-8-14(16)21/h2-8H,9H2,1H3,(H,22,24).
What are the key properties of N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 440.12 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46232351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).