2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one

C23H21F2N3O2S — CID 140510076

IUPAC2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(N2N=C(c3cc(F)ccc3F)SC2(CCCN)c2ccccc2)o1
InChIInChI=1S/C23H21F2N3O2S/c1-15-12-18(29)14-21(30-15)28-23(10-5-11-26,16-6-3-2-4-7-16)31-22(27-28)19-13-17(24)8-9-20(19)25/h2-4,6-9,12-14H,5,10-11,26H2,1H3
InChIKeyLQLFGKPYJWOGHM-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.73
Rot. Bonds6

About 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one

2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one (PubChem CID 140510076) has the molecular formula C23H21F2N3O2S and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one
PubChem CID140510076
Molecular FormulaC23H21F2N3O2S
Molecular Weight441.50 g/mol
Exact Mass441.13
IUPAC Name2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(N2N=C(c3cc(F)ccc3F)SC2(CCCN)c2ccccc2)o1
InChIInChI=1S/C23H21F2N3O2S/c1-15-12-18(29)14-21(30-15)28-23(10-5-11-26,16-6-3-2-4-7-16)31-22(27-28)19-13-17(24)8-9-20(19)25/h2-4,6-9,12-14H,5,10-11,26H2,1H3
InChIKeyLQLFGKPYJWOGHM-UHFFFAOYSA-N
XLogP4.73
TPSA71.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one
CID 68504400
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]-5,5-dimethyl-1,3-thiazol-4-one
CID 68502954
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,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
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
(2Z)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxyiminopropan-1-one
CID 11575315
3-[5-(2,5-difluorophenyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 172689164
2-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethanol
CID 68502385

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one?
The IUPAC name of 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one (CID 140510076) is 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one?
The canonical SMILES for 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one is Cc1cc(=O)cc(N2N=C(c3cc(F)ccc3F)SC2(CCCN)c2ccccc2)o1.
What is the InChIKey of 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one?
The InChIKey is LQLFGKPYJWOGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2S/c1-15-12-18(29)14-21(30-15)28-23(10-5-11-26,16-6-3-2-4-7-16)31-22(27-28)19-13-17(24)8-9-20(19)25/h2-4,6-9,12-14H,5,10-11,26H2,1H3.
What are the key properties of 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one?
2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one has a molecular weight of 441.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one is sourced from PubChem (CID 140510076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).