2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C20H17F3N4O4S2 — CID 4150288

IUPAC2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C20H17F3N4O4S2/c1-30-13-8-5-9-14(31-2)16(13)17(29)25-18-26-27-19(33-18)32-10-15(28)24-12-7-4-3-6-11(12)20(21,22)23/h3-9H,10H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyPQIKPEQJWWRZKH-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.56
Rot. Bonds8

About 2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4150288) has the molecular formula C20H17F3N4O4S2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4150288
Molecular FormulaC20H17F3N4O4S2
Molecular Weight498.51 g/mol
Exact Mass498.06
IUPAC Name2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C20H17F3N4O4S2/c1-30-13-8-5-9-14(31-2)16(13)17(29)25-18-26-27-19(33-18)32-10-15(28)24-12-7-4-3-6-11(12)20(21,22)23/h3-9H,10H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyPQIKPEQJWWRZKH-UHFFFAOYSA-N
XLogP4.56
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833036
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16518917
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462662
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7485268
2,2-dimethyl-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462627
2-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3387678
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 23734432
3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 5069633
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44956972
2-bromo-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4166563
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 35657958
2-(4-fluorophenyl)-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827741

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 4150288) is 2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1cccc(OC)c1C(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is PQIKPEQJWWRZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4S2/c1-30-13-8-5-9-14(31-2)16(13)17(29)25-18-26-27-19(33-18)32-10-15(28)24-12-7-4-3-6-11(12)20(21,22)23/h3-9H,10H2,1-2H3,(H,24,28)(H,25,26,29).
What are the key properties of 2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 498.51 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4150288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).