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

C13H12ClF3N4OS2 — CID 24500350

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCNc1nnc(SC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C13H12ClF3N4OS2/c1-6(23-12-21-20-11(18-2)24-12)10(22)19-9-4-3-7(14)5-8(9)13(15,16)17/h3-6H,1-2H3,(H,18,20)(H,19,22)
InChIKeyNTDYUSAKNJOMAV-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.37
Rot. Bonds5

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

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 24500350) has the molecular formula C13H12ClF3N4OS2 and a molecular weight of 396.85 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID24500350
Molecular FormulaC13H12ClF3N4OS2
Molecular Weight396.85 g/mol
Exact Mass396.01
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCNc1nnc(SC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C13H12ClF3N4OS2/c1-6(23-12-21-20-11(18-2)24-12)10(22)19-9-4-3-7(14)5-8(9)13(15,16)17/h3-6H,1-2H3,(H,18,20)(H,19,22)
InChIKeyNTDYUSAKNJOMAV-UHFFFAOYSA-N
XLogP4.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 5237403
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24573504
2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 60605149
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665594
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 8949300
N-(5-chloro-2-methylphenyl)-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24519534
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 24520409
(2R)-N-(2,5-dichlorophenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8910854
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600704
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4553022
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624543

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 24500350) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CNc1nnc(SC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)s1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is NTDYUSAKNJOMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4OS2/c1-6(23-12-21-20-11(18-2)24-12)10(22)19-9-4-3-7(14)5-8(9)13(15,16)17/h3-6H,1-2H3,(H,18,20)(H,19,22).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 396.85 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 24500350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).