N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide

C21H20FN3O3S — CID 123943347

IUPACN-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide
SMILESCc1cc(-c2nnc(CCNC(=O)c3ccccc3F)s2)cc(C)c1OCC=O
InChIInChI=1S/C21H20FN3O3S/c1-13-11-15(12-14(2)19(13)28-10-9-26)21-25-24-18(29-21)7-8-23-20(27)16-5-3-4-6-17(16)22/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,23,27)
InChIKeySCPKEDLCAYXVJM-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.51
Rot. Bonds8

About N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide

N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide (PubChem CID 123943347) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide
PubChem CID123943347
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC NameN-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide
SMILESCc1cc(-c2nnc(CCNC(=O)c3ccccc3F)s2)cc(C)c1OCC=O
InChIInChI=1S/C21H20FN3O3S/c1-13-11-15(12-14(2)19(13)28-10-9-26)21-25-24-18(29-21)7-8-23-20(27)16-5-3-4-6-17(16)22/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,23,27)
InChIKeySCPKEDLCAYXVJM-UHFFFAOYSA-N
XLogP3.51
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide
CID 123918704
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-fluorobenzamide
CID 110739449
2-fluoro-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzamide
CID 7503026
2-chloro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
CID 110870261
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-fluorobenzamide
CID 110789797
N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methylbenzamide
CID 7503031
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 1395648
2-fluoro-N-[2-[(6-methylpyrimidin-4-yl)amino]ethyl]benzamide
CID 133298322
2-fluoro-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]benzamide
CID 110711165
N-[2-(2,3-dimethylphenoxy)ethyl]-2-fluorobenzamide
CID 51065545
4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid
CID 67051910
2-methoxy-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]quinoline-4-carboxamide
CID 119063740

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide (CID 123943347) is N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide is Cc1cc(-c2nnc(CCNC(=O)c3ccccc3F)s2)cc(C)c1OCC=O.
What is the InChIKey of N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide?
The InChIKey is SCPKEDLCAYXVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-13-11-15(12-14(2)19(13)28-10-9-26)21-25-24-18(29-21)7-8-23-20(27)16-5-3-4-6-17(16)22/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,23,27).
What are the key properties of N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide?
N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide has a molecular weight of 413.47 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[3,5-dimethyl-4-(2-oxoethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 123943347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).