3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide

C21H19F3N4O2S — CID 5028285

IUPAC3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESO=C(CC(NC(=O)C(F)(F)F)c1ccccc1)Nc1nnc(CCc2ccccc2)s1
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)19(30)25-16(15-9-5-2-6-10-15)13-17(29)26-20-28-27-18(31-20)12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,25,30)(H,26,28,29)
InChIKeyOMWMLWRHUIHMQO-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.07
Rot. Bonds8

About 3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide

3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 5028285) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID5028285
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESO=C(CC(NC(=O)C(F)(F)F)c1ccccc1)Nc1nnc(CCc2ccccc2)s1
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)19(30)25-16(15-9-5-2-6-10-15)13-17(29)26-20-28-27-18(31-20)12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,25,30)(H,26,28,29)
InChIKeyOMWMLWRHUIHMQO-UHFFFAOYSA-N
XLogP4.07
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of 3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 5028285) is 3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for 3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for 3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide is O=C(CC(NC(=O)C(F)(F)F)c1ccccc1)Nc1nnc(CCc2ccccc2)s1.
What is the InChIKey of 3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is OMWMLWRHUIHMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-21(23,24)19(30)25-16(15-9-5-2-6-10-15)13-17(29)26-20-28-27-18(31-20)12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,25,30)(H,26,28,29).
What are the key properties of 3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide?
3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 448.47 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 5028285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).