2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide

C21H21N3O3S — CID 86980331

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)NCc2ncc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-7-9-17(10-8-15)24-20(26)14-28-13-19(25)22-12-21-23-11-18(27-21)16-5-3-2-4-6-16/h2-11H,12-14H2,1H3,(H,22,25)(H,24,26)
InChIKeyCJDHWHLOAKBLEZ-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.64
Rot. Bonds8

About 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide (PubChem CID 86980331) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide
PubChem CID86980331
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)NCc2ncc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-7-9-17(10-8-15)24-20(26)14-28-13-19(25)22-12-21-23-11-18(27-21)16-5-3-2-4-6-16/h2-11H,12-14H2,1H3,(H,22,25)(H,24,26)
InChIKeyCJDHWHLOAKBLEZ-UHFFFAOYSA-N
XLogP3.64
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide with MolForge

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Related Compounds

2-[2-[4-(2-methyl-1,3-oxazol-5-yl)anilino]-2-oxoethyl]sulfanyl-N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]acetamide
CID 112830792
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
N-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 87045240
N-[(5-phenyl-1,3-oxazol-2-yl)methyl]butanamide
CID 47176259
N-(2-anilino-2-oxoethyl)-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 55637742
2-(3,3-dimethylpyrrolidin-1-yl)-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide
CID 138004669
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(4-methylphenyl)propanamide
CID 16590390
1-(2-methylsulfanylphenyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 87007829
4-(5-methylthiophen-2-yl)-4-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]butanamide
CID 86980180
N-phenyl-4-(5-phenyl-1,3-oxazol-2-yl)butanamide
CID 38885502
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 34165656
2-methyl-N-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoylamino]phenyl]propanamide
CID 41355513

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide (CID 86980331) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide is Cc1ccc(NC(=O)CSCC(=O)NCc2ncc(-c3ccccc3)o2)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide?
The InChIKey is CJDHWHLOAKBLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15-7-9-17(10-8-15)24-20(26)14-28-13-19(25)22-12-21-23-11-18(27-21)16-5-3-2-4-6-16/h2-11H,12-14H2,1H3,(H,22,25)(H,24,26).
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide?
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide is sourced from PubChem (CID 86980331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).