3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C24H27F3N4OS — CID 3419811

IUPAC3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)CN(CCC(=O)NCc1cccc(C(F)(F)F)c1)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C24H27F3N4OS/c1-17(2)16-31(23-29-21(30-33-23)14-18-7-4-3-5-8-18)12-11-22(32)28-15-19-9-6-10-20(13-19)24(25,26)27/h3-10,13,17H,11-12,14-16H2,1-2H3,(H,28,32)
InChIKeyNPLKICNDHIUPIH-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.32
Rot. Bonds10

About 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 3419811) has the molecular formula C24H27F3N4OS and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID3419811
Molecular FormulaC24H27F3N4OS
Molecular Weight476.57 g/mol
Exact Mass476.19
IUPAC Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)CN(CCC(=O)NCc1cccc(C(F)(F)F)c1)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C24H27F3N4OS/c1-17(2)16-31(23-29-21(30-33-23)14-18-7-4-3-5-8-18)12-11-22(32)28-15-19-9-6-10-20(13-19)24(25,26)27/h3-10,13,17H,11-12,14-16H2,1-2H3,(H,28,32)
InChIKeyNPLKICNDHIUPIH-UHFFFAOYSA-N
XLogP5.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetamide
CID 71983386
N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3290371
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3405022
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide
CID 3406711
2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3421549
N-(3,3-diphenylpropyl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3428063
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3540257
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3891895
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide
CID 3999439
N-[5-(diethylamino)pentan-2-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 4202557
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide
CID 4261699
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide
CID 4297746

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 3419811) is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is CC(C)CN(CCC(=O)NCc1cccc(C(F)(F)F)c1)c1nc(Cc2ccccc2)ns1.
What is the InChIKey of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is NPLKICNDHIUPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4OS/c1-17(2)16-31(23-29-21(30-33-23)14-18-7-4-3-5-8-18)12-11-22(32)28-15-19-9-6-10-20(13-19)24(25,26)27/h3-10,13,17H,11-12,14-16H2,1-2H3,(H,28,32).
What are the key properties of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 476.57 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 3419811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).