N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide

C21H21ClN2O4S — CID 92662681

IUPACN-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCOc1cccc(-c2nc(C[S@](=O)CC(=O)NCc3ccc(Cl)cc3)c(C)o2)c1
InChIInChI=1S/C21H21ClN2O4S/c1-14-19(24-21(28-14)16-4-3-5-18(10-16)27-2)12-29(26)13-20(25)23-11-15-6-8-17(22)9-7-15/h3-10H,11-13H2,1-2H3,(H,23,25)/t29-/m0/s1
InChIKeyCHWPHUCKTUEYRJ-LJAQVGFWSA-N
MW432.93 g/mol
LogP3.88
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide (PubChem CID 92662681) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
PubChem CID92662681
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCOc1cccc(-c2nc(C[S@](=O)CC(=O)NCc3ccc(Cl)cc3)c(C)o2)c1
InChIInChI=1S/C21H21ClN2O4S/c1-14-19(24-21(28-14)16-4-3-5-18(10-16)27-2)12-29(26)13-20(25)23-11-15-6-8-17(22)9-7-15/h3-10H,11-13H2,1-2H3,(H,23,25)/t29-/m0/s1
InChIKeyCHWPHUCKTUEYRJ-LJAQVGFWSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5309194
2-[(R)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92662652
N-cyclopentyl-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5307640
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide
CID 20860412
N-(furan-2-ylmethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5308291
N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92505785
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide
CID 92662728
N-[(4-chlorophenyl)methyl]-2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20876760
N-[(2-chlorophenyl)methyl]-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 4231073
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-methoxypropyl)acetamide
CID 20860380
N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)acetamide
CID 110371886
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cyclopropylacetamide
CID 3644918

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide (CID 92662681) is N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide is COc1cccc(-c2nc(C[S@](=O)CC(=O)NCc3ccc(Cl)cc3)c(C)o2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The InChIKey is CHWPHUCKTUEYRJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-14-19(24-21(28-14)16-4-3-5-18(10-16)27-2)12-29(26)13-20(25)23-11-15-6-8-17(22)9-7-15/h3-10H,11-13H2,1-2H3,(H,23,25)/t29-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide has a molecular weight of 432.93 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide is sourced from PubChem (CID 92662681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).