2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide

C17H20N2O4S2 — CID 51925382

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O4S2/c1-11-15(12(2)23-19-11)9-24-16-6-4-3-5-14(16)17(20)18-13-7-8-25(21,22)10-13/h3-6,13H,7-10H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyMBRSKGRQZBYSHB-CYBMUJFWSA-N
MW380.49 g/mol
LogP2.50
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 51925382) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
PubChem CID51925382
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O4S2/c1-11-15(12(2)23-19-11)9-24-16-6-4-3-5-14(16)17(20)18-13-7-8-25(21,22)10-13/h3-6,13H,7-10H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyMBRSKGRQZBYSHB-CYBMUJFWSA-N
XLogP2.50
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide with MolForge

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 17392981
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N-(2-amino-1-cyclohexylethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119591141
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CID 18532839
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
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CID 39480889
N-[3-(dimethylamino)propyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78781057
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 112768056
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 95144868
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
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N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide (CID 51925382) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide is Cc1noc(C)c1CSc1ccccc1C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is MBRSKGRQZBYSHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-11-15(12(2)23-19-11)9-24-16-6-4-3-5-14(16)17(20)18-13-7-8-25(21,22)10-13/h3-6,13H,7-10H2,1-2H3,(H,18,20)/t13-/m1/s1.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 380.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 51925382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).