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

C15H17F3N4OS2 — CID 48924658

IUPACN-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(NCC(F)(F)F)s1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C15H17F3N4OS2/c1-9(11-6-4-3-5-7-11)20-12(23)10(2)24-14-22-21-13(25-14)19-8-15(16,17)18/h3-7,9-10H,8H2,1-2H3,(H,19,21)(H,20,23)
InChIKeyOMOXKFCWUOGJJG-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.87
Rot. Bonds7

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

N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 48924658) has the molecular formula C15H17F3N4OS2 and a molecular weight of 390.46 g/mol. Its IUPAC name is N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID48924658
Molecular FormulaC15H17F3N4OS2
Molecular Weight390.46 g/mol
Exact Mass390.08
IUPAC NameN-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(NCC(F)(F)F)s1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C15H17F3N4OS2/c1-9(11-6-4-3-5-7-11)20-12(23)10(2)24-14-22-21-13(25-14)19-8-15(16,17)18/h3-7,9-10H,8H2,1-2H3,(H,19,21)(H,20,23)
InChIKeyOMOXKFCWUOGJJG-UHFFFAOYSA-N
XLogP3.87
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48915206
N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48924485
2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 60605149
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48915184
2-phenyl-1-piperidin-1-yl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 48914975
N-(2-phenylpropyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51210035
N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 60605238
(2S)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]propanamide
CID 30007087
(2S)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]propanamide
CID 40668789
(2S)-N-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8911091
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 30007176
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2473661

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 48924658) is N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(Sc1nnc(NCC(F)(F)F)s1)C(=O)NC(C)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is OMOXKFCWUOGJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4OS2/c1-9(11-6-4-3-5-7-11)20-12(23)10(2)24-14-22-21-13(25-14)19-8-15(16,17)18/h3-7,9-10H,8H2,1-2H3,(H,19,21)(H,20,23).
What are the key properties of N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 390.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 48924658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).