N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide

C23H26N2O5S — CID 92662728

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide
SMILESCOc1ccc(CCNC(=O)C[S@](=O)Cc2nc(-c3ccccc3)oc2C)cc1OC
InChIInChI=1S/C23H26N2O5S/c1-16-19(25-23(30-16)18-7-5-4-6-8-18)14-31(27)15-22(26)24-12-11-17-9-10-20(28-2)21(13-17)29-3/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,26)/t31-/m1/s1
InChIKeyNRZWCKIXINQPGN-WJOKGBTCSA-N
MW442.54 g/mol
LogP3.27
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide (PubChem CID 92662728) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide
PubChem CID92662728
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide
SMILESCOc1ccc(CCNC(=O)C[S@](=O)Cc2nc(-c3ccccc3)oc2C)cc1OC
InChIInChI=1S/C23H26N2O5S/c1-16-19(25-23(30-16)18-7-5-4-6-8-18)14-31(27)15-22(26)24-12-11-17-9-10-20(28-2)21(13-17)29-3/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,26)/t31-/m1/s1
InChIKeyNRZWCKIXINQPGN-WJOKGBTCSA-N
XLogP3.27
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92697037
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-ethoxypropyl)acetamide
CID 20860569
2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 92662715
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide
CID 20860581
N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92505785
2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-phenylethyl)acetamide
CID 20860530
2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide
CID 126609376
N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5309194
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-methoxypropyl)acetamide
CID 5075482
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-methoxypropyl)acetamide
CID 20860380
N-(3-cyclohexylsulfanylpropyl)-2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92662725
3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109681

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide (CID 92662728) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide is COc1ccc(CCNC(=O)C[S@](=O)Cc2nc(-c3ccccc3)oc2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide?
The InChIKey is NRZWCKIXINQPGN-WJOKGBTCSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-16-19(25-23(30-16)18-7-5-4-6-8-18)14-31(27)15-22(26)24-12-11-17-9-10-20(28-2)21(13-17)29-3/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,26)/t31-/m1/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide has a molecular weight of 442.54 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide is sourced from PubChem (CID 92662728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).