2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide

C21H22N2O2S2 — CID 51246358

IUPAC2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
SMILESCc1ccc(SCCNC(=O)c2ccccc2SCc2cc(C)no2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-15-7-9-18(10-8-15)26-12-11-22-21(24)19-5-3-4-6-20(19)27-14-17-13-16(2)23-25-17/h3-10,13H,11-12,14H2,1-2H3,(H,22,24)
InChIKeyUZRKTUDFCRJPJV-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.11
Rot. Bonds8

About 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide (PubChem CID 51246358) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
PubChem CID51246358
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
SMILESCc1ccc(SCCNC(=O)c2ccccc2SCc2cc(C)no2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-15-7-9-18(10-8-15)26-12-11-22-21(24)19-5-3-4-6-20(19)27-14-17-13-16(2)23-25-17/h3-10,13H,11-12,14H2,1-2H3,(H,22,24)
InChIKeyUZRKTUDFCRJPJV-UHFFFAOYSA-N
XLogP5.11
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-diphenylpropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 134030247
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 51246767
propan-2-yl 3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]propanoate
CID 134037145
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-(3-methylphenyl)benzamide
CID 51246069
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 112799099
N-(1-hydroxypropan-2-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 110887316
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55867348
2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide
CID 55878277
N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 94630233
N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 134030361
N-(4-bromophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55433932
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]benzamide
CID 55748589

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide?
The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide (CID 51246358) is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide.
What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide?
The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide is Cc1ccc(SCCNC(=O)c2ccccc2SCc2cc(C)no2)cc1.
What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide?
The InChIKey is UZRKTUDFCRJPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-15-7-9-18(10-8-15)26-12-11-22-21(24)19-5-3-4-6-20(19)27-14-17-13-16(2)23-25-17/h3-10,13H,11-12,14H2,1-2H3,(H,22,24).
What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide?
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide has a molecular weight of 398.55 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 51246358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).