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

C21H21F2N3O2S — CID 11524538

IUPAC[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1(O)CC1
InChIInChI=1S/C21H21F2N3O2S/c22-15-7-8-17(23)16(13-15)18-25-26(19(27)20(28)10-11-20)21(29-18,9-4-12-24)14-5-2-1-3-6-14/h1-3,5-8,13,28H,4,9-12,24H2
InChIKeyPHJKEHBTIRSUPJ-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.32
Rot. Bonds6

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

[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone (PubChem CID 11524538) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone.

Molecular Properties

Compound Name[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone
PubChem CID11524538
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1(O)CC1
InChIInChI=1S/C21H21F2N3O2S/c22-15-7-8-17(23)16(13-15)18-25-26(19(27)20(28)10-11-20)21(29-18,9-4-12-24)14-5-2-1-3-6-14/h1-3,5-8,13,28H,4,9-12,24H2
InChIKeyPHJKEHBTIRSUPJ-UHFFFAOYSA-N
XLogP3.32
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-(1-hydroxycyclopropyl)methanone?
The IUPAC name of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone (CID 11524538) is [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone.
What is the SMILES notation for [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone?
The canonical SMILES for [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone is NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1(O)CC1.
What is the InChIKey of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone?
The InChIKey is PHJKEHBTIRSUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c22-15-7-8-17(23)16(13-15)18-25-26(19(27)20(28)10-11-20)21(29-18,9-4-12-24)14-5-2-1-3-6-14/h1-3,5-8,13,28H,4,9-12,24H2.
What are the key properties of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone?
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(1-hydroxycyclopropyl)methanone has a molecular weight of 417.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-(1-hydroxycyclopropyl)methanone is sourced from PubChem (CID 11524538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).