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

C23H25F2N3OS — CID 11611689

IUPAC[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1CCCC1
InChIInChI=1S/C23H25F2N3OS/c24-18-11-12-20(25)19(15-18)21-27-28(22(29)16-7-4-5-8-16)23(30-21,13-6-14-26)17-9-2-1-3-10-17/h1-3,9-12,15-16H,4-8,13-14,26H2
InChIKeyNEOGHDCWLJURJJ-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.98
Rot. Bonds6

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

[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone (PubChem CID 11611689) has the molecular formula C23H25F2N3OS and a molecular weight of 429.54 g/mol. Its IUPAC name is [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone
PubChem CID11611689
Molecular FormulaC23H25F2N3OS
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1CCCC1
InChIInChI=1S/C23H25F2N3OS/c24-18-11-12-20(25)19(15-18)21-27-28(22(29)16-7-4-5-8-16)23(30-21,13-6-14-26)17-9-2-1-3-10-17/h1-3,9-12,15-16H,4-8,13-14,26H2
InChIKeyNEOGHDCWLJURJJ-UHFFFAOYSA-N
XLogP4.98
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 68550694
3-[5-(2,5-difluorophenyl)-3-hydroxy-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 69142980
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone
CID 11662099
(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
N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 87713682
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
3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 68504837
3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate
CID 87713661
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone?
The IUPAC name of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone (CID 11611689) is [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone.
What is the SMILES notation for [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone?
The canonical SMILES for [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone is NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1CCCC1.
What is the InChIKey of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone?
The InChIKey is NEOGHDCWLJURJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3OS/c24-18-11-12-20(25)19(15-18)21-27-28(22(29)16-7-4-5-8-16)23(30-21,13-6-14-26)17-9-2-1-3-10-17/h1-3,9-12,15-16H,4-8,13-14,26H2.
What are the key properties of [2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone?
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone has a molecular weight of 429.54 g/mol, XLogP of 4.98, 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]-cyclopentylmethanone is sourced from PubChem (CID 11611689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).