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

C23H25F2N5OS — CID 68504400

IUPAC5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one
SMILESCN1N=C(N2N=C(c3cc(F)ccc3F)SC2(CCCN)c2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C23H25F2N5OS/c1-22(2)20(28-29(3)21(22)31)30-23(12-7-13-26,15-8-5-4-6-9-15)32-19(27-30)17-14-16(24)10-11-18(17)25/h4-6,8-11,14H,7,12-13,26H2,1-3H3
InChIKeyLOBXWMLKQNNYIT-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.08
Rot. Bonds5

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

5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one (PubChem CID 68504400) has the molecular formula C23H25F2N5OS and a molecular weight of 457.55 g/mol. Its IUPAC name is 5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one.

Molecular Properties

Compound Name5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one
PubChem CID68504400
Molecular FormulaC23H25F2N5OS
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one
SMILESCN1N=C(N2N=C(c3cc(F)ccc3F)SC2(CCCN)c2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C23H25F2N5OS/c1-22(2)20(28-29(3)21(22)31)30-23(12-7-13-26,15-8-5-4-6-9-15)32-19(27-30)17-14-16(24)10-11-18(17)25/h4-6,8-11,14H,7,12-13,26H2,1-3H3
InChIKeyLOBXWMLKQNNYIT-UHFFFAOYSA-N
XLogP4.08
TPSA74.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one
CID 68502954
3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 68504837
2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one
CID 140510076
3-[5-(2,5-difluorophenyl)-3-hydroxy-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 69142980
5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethyl-3H-1,3,4-oxadiazole-2-carboxylic acid
CID 68781629
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-(4-nitropyrimidin-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 68502165
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
(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-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 172689164

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one?
The IUPAC name of 5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one (CID 68504400) is 5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one.
What is the SMILES notation for 5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one?
The canonical SMILES for 5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one is CN1N=C(N2N=C(c3cc(F)ccc3F)SC2(CCCN)c2ccccc2)C(C)(C)C1=O.
What is the InChIKey of 5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one?
The InChIKey is LOBXWMLKQNNYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5OS/c1-22(2)20(28-29(3)21(22)31)30-23(12-7-13-26,15-8-5-4-6-9-15)32-19(27-30)17-14-16(24)10-11-18(17)25/h4-6,8-11,14H,7,12-13,26H2,1-3H3.
What are the key properties of 5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one?
5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one has a molecular weight of 457.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one is sourced from PubChem (CID 68504400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).