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

C24H26F3N3OS — CID 11655560

IUPAC[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(2-fluorocyclohexyl)methanone
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1CCCCC1F
InChIInChI=1S/C24H26F3N3OS/c25-17-11-12-21(27)19(15-17)22-29-30(23(31)18-9-4-5-10-20(18)26)24(32-22,13-6-14-28)16-7-2-1-3-8-16/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14,28H2
InChIKeyRESDCUOHKLKPPV-UHFFFAOYSA-N
MW461.55 g/mol
LogP5.32
Rot. Bonds6

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

[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(2-fluorocyclohexyl)methanone (PubChem CID 11655560) has the molecular formula C24H26F3N3OS and a molecular weight of 461.55 g/mol. Its IUPAC name is [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(2-fluorocyclohexyl)methanone.

Molecular Properties

Compound Name[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(2-fluorocyclohexyl)methanone
PubChem CID11655560
Molecular FormulaC24H26F3N3OS
Molecular Weight461.55 g/mol
Exact Mass461.17
IUPAC Name[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(2-fluorocyclohexyl)methanone
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1CCCCC1F
InChIInChI=1S/C24H26F3N3OS/c25-17-11-12-21(27)19(15-17)22-29-30(23(31)18-9-4-5-10-20(18)26)24(32-22,13-6-14-28)16-7-2-1-3-8-16/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14,28H2
InChIKeyRESDCUOHKLKPPV-UHFFFAOYSA-N
XLogP5.32
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 55.32
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]-(2-fluorocyclohexyl)methanone?
The IUPAC name of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(2-fluorocyclohexyl)methanone (CID 11655560) is [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(2-fluorocyclohexyl)methanone.
What is the SMILES notation for [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(2-fluorocyclohexyl)methanone?
The canonical SMILES for [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(2-fluorocyclohexyl)methanone is NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1CCCCC1F.
What is the InChIKey of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(2-fluorocyclohexyl)methanone?
The InChIKey is RESDCUOHKLKPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3OS/c25-17-11-12-21(27)19(15-17)22-29-30(23(31)18-9-4-5-10-20(18)26)24(32-22,13-6-14-28)16-7-2-1-3-8-16/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14,28H2.
What are the key properties of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(2-fluorocyclohexyl)methanone?
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-(2-fluorocyclohexyl)methanone has a molecular weight of 461.55 g/mol, XLogP of 5.32, 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]-(2-fluorocyclohexyl)methanone is sourced from PubChem (CID 11655560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).