2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C18H14ClF3N4OS2 — CID 4855656

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N4OS2/c19-14-7-6-12(8-13(14)18(20,21)22)24-15(27)10-28-17-26-25-16(29-17)23-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,25)(H,24,27)
InChIKeyZMOIRXUMIQTNNY-UHFFFAOYSA-N
MW458.92 g/mol
LogP5.55
Rot. Bonds7

About 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4855656) has the molecular formula C18H14ClF3N4OS2 and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID4855656
Molecular FormulaC18H14ClF3N4OS2
Molecular Weight458.92 g/mol
Exact Mass458.02
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N4OS2/c19-14-7-6-12(8-13(14)18(20,21)22)24-15(27)10-28-17-26-25-16(29-17)23-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,25)(H,24,27)
InChIKeyZMOIRXUMIQTNNY-UHFFFAOYSA-N
XLogP5.55
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517876
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 2553208
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4853102
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 4800003
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4020235
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 4853418
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3424280
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 4855657
N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067731
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2608160
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7855296
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 5193892

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 4855656) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(NCc2ccccc2)s1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZMOIRXUMIQTNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS2/c19-14-7-6-12(8-13(14)18(20,21)22)24-15(27)10-28-17-26-25-16(29-17)23-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,25)(H,24,27).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 458.92 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4855656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).