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

C14H12F6N4OS2 — CID 60605149

IUPAC2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1nnc(NCC(F)(F)F)s1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F6N4OS2/c1-7(26-12-24-23-11(27-12)21-6-13(15,16)17)10(25)22-9-5-3-2-4-8(9)14(18,19)20/h2-5,7H,6H2,1H3,(H,21,23)(H,22,25)
InChIKeyLQNJQRVHDMHMHJ-UHFFFAOYSA-N
MW430.40 g/mol
LogP4.65
Rot. Bonds6

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

2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 60605149) has the molecular formula C14H12F6N4OS2 and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID60605149
Molecular FormulaC14H12F6N4OS2
Molecular Weight430.40 g/mol
Exact Mass430.04
IUPAC Name2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1nnc(NCC(F)(F)F)s1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F6N4OS2/c1-7(26-12-24-23-11(27-12)21-6-13(15,16)17)10(25)22-9-5-3-2-4-8(9)14(18,19)20/h2-5,7H,6H2,1H3,(H,21,23)(H,22,25)
InChIKeyLQNJQRVHDMHMHJ-UHFFFAOYSA-N
XLogP4.65
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55418907
N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48924658
N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48924485
N-butan-2-yl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48915206
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7855252
(2S)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8936507
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24500350
(2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 41073533
N-(2-methoxyphenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46626836
(2S)-N-[2-(difluoromethoxy)phenyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993580
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9327339
N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 18101416

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 60605149) is 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is CC(Sc1nnc(NCC(F)(F)F)s1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is LQNJQRVHDMHMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N4OS2/c1-7(26-12-24-23-11(27-12)21-6-13(15,16)17)10(25)22-9-5-3-2-4-8(9)14(18,19)20/h2-5,7H,6H2,1H3,(H,21,23)(H,22,25).
What are the key properties of 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 430.40 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 60605149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).