3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea

C19H17Cl2N3O3S — CID 40781130

IUPAC3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea
SMILESCc1ccc(N(C(=O)Nc2c(-c3c(Cl)cccc3Cl)noc2C)[S@@](C)=O)cc1
InChIInChI=1S/C19H17Cl2N3O3S/c1-11-7-9-13(10-8-11)24(28(3)26)19(25)22-17-12(2)27-23-18(17)16-14(20)5-4-6-15(16)21/h4-10H,1-3H3,(H,22,25)/t28-/m1/s1
InChIKeyAFQQQWZHZOIARF-MUUNZHRXSA-N
MW438.34 g/mol
LogP5.60
Rot. Bonds4

About 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea

3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea (PubChem CID 40781130) has the molecular formula C19H17Cl2N3O3S and a molecular weight of 438.34 g/mol. Its IUPAC name is 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea.

Molecular Properties

Compound Name3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea
PubChem CID40781130
Molecular FormulaC19H17Cl2N3O3S
Molecular Weight438.34 g/mol
Exact Mass437.04
IUPAC Name3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea
SMILESCc1ccc(N(C(=O)Nc2c(-c3c(Cl)cccc3Cl)noc2C)[S@@](C)=O)cc1
InChIInChI=1S/C19H17Cl2N3O3S/c1-11-7-9-13(10-8-11)24(28(3)26)19(25)22-17-12(2)27-23-18(17)16-14(20)5-4-6-15(16)21/h4-10H,1-3H3,(H,22,25)/t28-/m1/s1
InChIKeyAFQQQWZHZOIARF-MUUNZHRXSA-N
XLogP5.60
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.34
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea with MolForge

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Related Compounds

3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea
CID 2743036
1-cyclohexyl-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methylurea
CID 2743041
1-(2-chloro-6-fluoroanilino)-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
CID 2743061
[(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 2804481
(benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 2726320
N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide
CID 2805264
3-(2,6-dichlorophenyl)-5-methyl-N-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazole-4-carboxamide
CID 5070431
3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-1,1-diphenylurea
CID 3695427
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
(3-methylimidazol-4-yl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204532
2-(2,4-dichlorophenoxy)ethyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 2743196
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea?
The IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea (CID 40781130) is 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea.
What is the SMILES notation for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea?
The canonical SMILES for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea is Cc1ccc(N(C(=O)Nc2c(-c3c(Cl)cccc3Cl)noc2C)[S@@](C)=O)cc1.
What is the InChIKey of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea?
The InChIKey is AFQQQWZHZOIARF-MUUNZHRXSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3S/c1-11-7-9-13(10-8-11)24(28(3)26)19(25)22-17-12(2)27-23-18(17)16-14(20)5-4-6-15(16)21/h4-10H,1-3H3,(H,22,25)/t28-/m1/s1.
What are the key properties of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea?
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea has a molecular weight of 438.34 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(4-methylphenyl)-1-[(R)-methylsulfinyl]urea is sourced from PubChem (CID 40781130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).