2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide

C20H21N3O3S — CID 20860412

IUPAC2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1cccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)c1
InChIInChI=1S/C20H21N3O3S/c1-14-5-3-7-17(9-14)20-23-18(15(2)26-20)12-27(25)13-19(24)22-11-16-6-4-8-21-10-16/h3-10H,11-13H2,1-2H3,(H,22,24)
InChIKeyCGXKVMNHDTTYTN-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.92
Rot. Bonds7

About 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide

2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 20860412) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID20860412
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1cccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)c1
InChIInChI=1S/C20H21N3O3S/c1-14-5-3-7-17(9-14)20-23-18(15(2)26-20)12-27(25)13-19(24)22-11-16-6-4-8-21-10-16/h3-10H,11-13H2,1-2H3,(H,22,24)
InChIKeyCGXKVMNHDTTYTN-UHFFFAOYSA-N
XLogP2.92
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92662681
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 3240583
N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5309194
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 99844149
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
CID 20860407
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[(R)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 95042276
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 95042277
2-[(R)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92662652
N'-[(3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 108984681
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 24538457
5-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 17441319
N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92504115

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide (CID 20860412) is 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide is Cc1cccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)c1.
What is the InChIKey of 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is CGXKVMNHDTTYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14-5-3-7-17(9-14)20-23-18(15(2)26-20)12-27(25)13-19(24)22-11-16-6-4-8-21-10-16/h3-10H,11-13H2,1-2H3,(H,22,24).
What are the key properties of 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 383.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 20860412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).