N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide

C21H21ClN2O4S — CID 86965112

IUPACN-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide
SMILESCOc1ccc(-c2cnc(CCC(=O)Nc3cc(CS(C)=O)ccc3Cl)o2)cc1
InChIInChI=1S/C21H21ClN2O4S/c1-27-16-6-4-15(5-7-16)19-12-23-21(28-19)10-9-20(25)24-18-11-14(13-29(2)26)3-8-17(18)22/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25)
InChIKeyWCXKUBVEXMJKKW-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.45
Rot. Bonds8

About N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide

N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide (PubChem CID 86965112) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide
PubChem CID86965112
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC NameN-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide
SMILESCOc1ccc(-c2cnc(CCC(=O)Nc3cc(CS(C)=O)ccc3Cl)o2)cc1
InChIInChI=1S/C21H21ClN2O4S/c1-27-16-6-4-15(5-7-16)19-12-23-21(28-19)10-9-20(25)24-18-11-14(13-29(2)26)3-8-17(18)22/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25)
InChIKeyWCXKUBVEXMJKKW-UHFFFAOYSA-N
XLogP4.45
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromophenyl)-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide
CID 95047586
N-(2,5-dichlorophenyl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 51511272
N-(3,5-dimethoxyphenyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 17422470
N-(2-chlorophenyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 16590370
2-chloro-N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-[[(R)-methylsulfinyl]methyl]aniline
CID 99504465
N-(4-chloro-2-methoxy-5-methylphenyl)-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784946
N-(3-chloro-4-methoxyphenyl)-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16591918
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(3-methoxyphenyl)propanamide
CID 17437982
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 29467289
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
CID 55638461
N-(3,4-dichlorophenyl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16590384
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-methoxypropanamide
CID 33103614

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide?
The IUPAC name of N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide (CID 86965112) is N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide.
What is the SMILES notation for N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide?
The canonical SMILES for N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide is COc1ccc(-c2cnc(CCC(=O)Nc3cc(CS(C)=O)ccc3Cl)o2)cc1.
What is the InChIKey of N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide?
The InChIKey is WCXKUBVEXMJKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-27-16-6-4-15(5-7-16)19-12-23-21(28-19)10-9-20(25)24-18-11-14(13-29(2)26)3-8-17(18)22/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25).
What are the key properties of N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide?
N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide has a molecular weight of 432.93 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(methylsulfinylmethyl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide is sourced from PubChem (CID 86965112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).