[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone

C22H23F2N3OS — CID 11567854

IUPAC[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1CCC1
InChIInChI=1S/C22H23F2N3OS/c23-17-10-11-19(24)18(14-17)20-26-27(21(28)15-6-4-7-15)22(29-20,12-5-13-25)16-8-2-1-3-9-16/h1-3,8-11,14-15H,4-7,12-13,25H2
InChIKeyCUMLLYKYAQDIJL-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.59
Rot. Bonds6

About [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone

[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone (PubChem CID 11567854) has the molecular formula C22H23F2N3OS and a molecular weight of 415.51 g/mol. Its IUPAC name is [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone
PubChem CID11567854
Molecular FormulaC22H23F2N3OS
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1CCC1
InChIInChI=1S/C22H23F2N3OS/c23-17-10-11-19(24)18(14-17)20-26-27(21(28)15-6-4-7-15)22(29-20,12-5-13-25)16-8-2-1-3-9-16/h1-3,8-11,14-15H,4-7,12-13,25H2
InChIKeyCUMLLYKYAQDIJL-UHFFFAOYSA-N
XLogP4.59
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone?
The IUPAC name of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone (CID 11567854) is [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone.
What is the SMILES notation for [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone?
The canonical SMILES for [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone is NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1CCC1.
What is the InChIKey of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone?
The InChIKey is CUMLLYKYAQDIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3OS/c23-17-10-11-19(24)18(14-17)20-26-27(21(28)15-6-4-7-15)22(29-20,12-5-13-25)16-8-2-1-3-9-16/h1-3,8-11,14-15H,4-7,12-13,25H2.
What are the key properties of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone?
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone has a molecular weight of 415.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclobutylmethanone is sourced from PubChem (CID 11567854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).