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

C23H20F2N4OS — CID 11662099

IUPAC[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)c1cccnc1
InChIInChI=1S/C23H20F2N4OS/c24-18-9-10-20(25)19(14-18)21-28-29(22(30)16-6-4-13-27-15-16)23(31-21,11-5-12-26)17-7-2-1-3-8-17/h1-4,6-10,13-15H,5,11-12,26H2
InChIKeyPCQYUXQNEDFPJK-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.50
Rot. Bonds6

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

[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone (PubChem CID 11662099) has the molecular formula C23H20F2N4OS and a molecular weight of 438.50 g/mol. Its IUPAC name is [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone
PubChem CID11662099
Molecular FormulaC23H20F2N4OS
Molecular Weight438.50 g/mol
Exact Mass438.13
IUPAC Name[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)c1cccnc1
InChIInChI=1S/C23H20F2N4OS/c24-18-9-10-20(25)19(14-18)21-28-29(22(30)16-6-4-13-27-15-16)23(31-21,11-5-12-26)17-7-2-1-3-8-17/h1-4,6-10,13-15H,5,11-12,26H2
InChIKeyPCQYUXQNEDFPJK-UHFFFAOYSA-N
XLogP4.50
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 68550694
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone
CID 11611689
(2Z)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxyiminopropan-1-one
CID 11575315
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 68504837
(5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione
CID 122696399
tert-butyl 2-[1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetate
CID 69492915
2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 70935138
3-[5-(2,5-difluorophenyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 172689164
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
5-(2,5-difluorophenyl)-N-hydroxy-2-(3-hydroxypropyl)-2-phenyl-N-propan-2-yl-1,3,4-thiadiazole-3-carboxamide
CID 87391683

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone (CID 11662099) is [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone is NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)c1cccnc1.
What is the InChIKey of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone?
The InChIKey is PCQYUXQNEDFPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4OS/c24-18-9-10-20(25)19(14-18)21-28-29(22(30)16-6-4-13-27-15-16)23(31-21,11-5-12-26)17-7-2-1-3-8-17/h1-4,6-10,13-15H,5,11-12,26H2.
What are the key properties of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone?
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone has a molecular weight of 438.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 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]-pyridin-3-ylmethanone is sourced from PubChem (CID 11662099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).