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

C21H23F2N3O2S — CID 11502635

IUPAC1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C21H23F2N3O2S/c1-28-13-10-19(27)26-21(11-5-12-24,15-6-3-2-4-7-15)29-20(25-26)17-14-16(22)8-9-18(17)23/h2-4,6-9,14H,5,10-13,24H2,1H3
InChIKeyFLLOKJGSEFMEAC-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.83
Rot. Bonds8

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

1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one (PubChem CID 11502635) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one
PubChem CID11502635
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C21H23F2N3O2S/c1-28-13-10-19(27)26-21(11-5-12-24,15-6-3-2-4-7-15)29-20(25-26)17-14-16(22)8-9-18(17)23/h2-4,6-9,14H,5,10-13,24H2,1H3
InChIKeyFLLOKJGSEFMEAC-UHFFFAOYSA-N
XLogP3.83
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one (CID 11502635) is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one is COCCC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1.
What is the InChIKey of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one?
The InChIKey is FLLOKJGSEFMEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-28-13-10-19(27)26-21(11-5-12-24,15-6-3-2-4-7-15)29-20(25-26)17-14-16(22)8-9-18(17)23/h2-4,6-9,14H,5,10-13,24H2,1H3.
What are the key properties of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one?
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one has a molecular weight of 419.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 11502635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).