3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide

C21H23FN4OS — CID 70975295

IUPAC3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2nsc(NCC(C)(C)c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H23FN4OS/c1-21(2,16-8-10-17(22)11-9-16)13-23-20-24-18(25-28-20)14-6-5-7-15(12-14)19(27)26(3)4/h5-12H,13H2,1-4H3,(H,23,24,25)
InChIKeyCITZGGUUWQASAJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.44
Rot. Bonds6

About 3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide

3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide (PubChem CID 70975295) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide
PubChem CID70975295
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2nsc(NCC(C)(C)c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H23FN4OS/c1-21(2,16-8-10-17(22)11-9-16)13-23-20-24-18(25-28-20)14-6-5-7-15(12-14)19(27)26(3)4/h5-12H,13H2,1-4H3,(H,23,24,25)
InChIKeyCITZGGUUWQASAJ-UHFFFAOYSA-N
XLogP4.44
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

N-(3-Phenyl-(1,2,4)thiadiazol-5-yl)-benzamide
CID 2241548
3-[3-[[2-(4-Fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-5-yl]benzamide
CID 70974923
3-[5-[[2-(4-Fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzamide
CID 70975178
4-[5-[[2-(4-Fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzamide
CID 70975227
4-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2241546
(4-Fluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 2809978
(2,4-Difluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 2809979
2-fluoro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 972718
4-fluoro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2241544
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3939912
3,5-di-tert-butyl-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamide
CID 1640969
3,5-di-tert-butyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2241543

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide (CID 70975295) is 3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2nsc(NCC(C)(C)c3ccc(F)cc3)n2)c1.
What is the InChIKey of 3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide?
The InChIKey is CITZGGUUWQASAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-21(2,16-8-10-17(22)11-9-16)13-23-20-24-18(25-28-20)14-6-5-7-15(12-14)19(27)26(3)4/h5-12H,13H2,1-4H3,(H,23,24,25).
What are the key properties of 3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide?
3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide has a molecular weight of 398.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 70975295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).