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

C27H25F3N4OS — CID 3891895

IUPAC3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N4OS/c28-27(29,30)23-13-7-12-22(16-23)18-31-25(35)14-15-34(19-21-10-5-2-6-11-21)26-32-24(33-36-26)17-20-8-3-1-4-9-20/h1-13,16H,14-15,17-19H2,(H,31,35)
InChIKeyOXUCAJBQEDOOCP-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.86
Rot. Bonds10

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

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 3891895) has the molecular formula C27H25F3N4OS and a molecular weight of 510.59 g/mol. Its IUPAC name is 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID3891895
Molecular FormulaC27H25F3N4OS
Molecular Weight510.59 g/mol
Exact Mass510.17
IUPAC Name3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N4OS/c28-27(29,30)23-13-7-12-22(16-23)18-31-25(35)14-15-34(19-21-10-5-2-6-11-21)26-32-24(33-36-26)17-20-8-3-1-4-9-20/h1-13,16H,14-15,17-19H2,(H,31,35)
InChIKeyOXUCAJBQEDOOCP-UHFFFAOYSA-N
XLogP5.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3419811
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
N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 3991597
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide
CID 3999439
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide
CID 4261699
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-pentylacetamide
CID 4326975
2-(4-fluorophenyl)-N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]acetamide
CID 4430720

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 3891895) is 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is O=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is OXUCAJBQEDOOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4OS/c28-27(29,30)23-13-7-12-22(16-23)18-31-25(35)14-15-34(19-21-10-5-2-6-11-21)26-32-24(33-36-26)17-20-8-3-1-4-9-20/h1-13,16H,14-15,17-19H2,(H,31,35).
What are the key properties of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 510.59 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 3891895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).