N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C21H18Cl2N4O4 — CID 60516631

IUPACN-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1
InChIInChI=1S/C21H18Cl2N4O4/c1-11-17(19(27-31-11)18-14(22)3-2-4-15(18)23)21(30)25-9-12-5-7-13(8-6-12)20(29)26-10-16(24)28/h2-8H,9-10H2,1H3,(H2,24,28)(H,25,30)(H,26,29)
InChIKeyIVTSVAGHCJUXJG-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.10
Rot. Bonds7

About N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 60516631) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID60516631
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC NameN-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1
InChIInChI=1S/C21H18Cl2N4O4/c1-11-17(19(27-31-11)18-14(22)3-2-4-15(18)23)21(30)25-9-12-5-7-13(8-6-12)20(29)26-10-16(24)28/h2-8H,9-10H2,1H3,(H2,24,28)(H,25,30)(H,26,29)
InChIKeyIVTSVAGHCJUXJG-UHFFFAOYSA-N
XLogP3.10
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 986975
3-(2,6-dichlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 1070191
3-(2,6-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 56807943
3-(2-chloro-6-fluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 33305648
3-(2-chloro-6-fluorophenyl)-N-[(3-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209822
N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 46232351
3-(2,6-dichlorophenyl)-5-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2-oxazole-4-carboxamide
CID 86836013
4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 163760770
3-(2-chloro-6-fluorophenyl)-N-[(2-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209694
3-(2-chloro-6-fluorophenyl)-N-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 60535659
3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylbutyl)-1,2-oxazole-4-carboxamide
CID 718172
3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 60516631) is N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1.
What is the InChIKey of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is IVTSVAGHCJUXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c1-11-17(19(27-31-11)18-14(22)3-2-4-15(18)23)21(30)25-9-12-5-7-13(8-6-12)20(29)26-10-16(24)28/h2-8H,9-10H2,1H3,(H2,24,28)(H,25,30)(H,26,29).
What are the key properties of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 461.31 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 60516631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).