3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine

C17H17F2N3S — CID 70896047

IUPAC3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESNCCCC1(c2ccccc2)NN=C(c2cc(F)ccc2F)S1
InChIInChI=1S/C17H17F2N3S/c18-13-7-8-15(19)14(11-13)16-21-22-17(23-16,9-4-10-20)12-5-2-1-3-6-12/h1-3,5-8,11,22H,4,9-10,20H2
InChIKeyUVCOLKPJYWMXMO-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.55
Rot. Bonds5

About 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine

3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 70896047) has the molecular formula C17H17F2N3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID70896047
Molecular FormulaC17H17F2N3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESNCCCC1(c2ccccc2)NN=C(c2cc(F)ccc2F)S1
InChIInChI=1S/C17H17F2N3S/c18-13-7-8-15(19)14(11-13)16-21-22-17(23-16,9-4-10-20)12-5-2-1-3-6-12/h1-3,5-8,11,22H,4,9-10,20H2
InChIKeyUVCOLKPJYWMXMO-UHFFFAOYSA-N
XLogP3.55
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 70896047) is 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine is NCCCC1(c2ccccc2)NN=C(c2cc(F)ccc2F)S1.
What is the InChIKey of 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is UVCOLKPJYWMXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3S/c18-13-7-8-15(19)14(11-13)16-21-22-17(23-16,9-4-10-20)12-5-2-1-3-6-12/h1-3,5-8,11,22H,4,9-10,20H2.
What are the key properties of 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine?
3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 333.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 70896047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).