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

C22H22F2N4OS2 — CID 68502954

IUPAC2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one
SMILESCC1(C)SC(N2N=C(c3cc(F)ccc3F)SC2(CCCN)c2ccccc2)=NC1=O
InChIInChI=1S/C22H22F2N4OS2/c1-21(2)19(29)26-20(31-21)28-22(11-6-12-25,14-7-4-3-5-8-14)30-18(27-28)16-13-15(23)9-10-17(16)24/h3-5,7-10,13H,6,11-12,25H2,1-2H3
InChIKeyQDKOOBLCZKMSCC-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.68
Rot. Bonds5

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

2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one (PubChem CID 68502954) has the molecular formula C22H22F2N4OS2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one
PubChem CID68502954
Molecular FormulaC22H22F2N4OS2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one
SMILESCC1(C)SC(N2N=C(c3cc(F)ccc3F)SC2(CCCN)c2ccccc2)=NC1=O
InChIInChI=1S/C22H22F2N4OS2/c1-21(2)19(29)26-20(31-21)28-22(11-6-12-25,14-7-4-3-5-8-14)30-18(27-28)16-13-15(23)9-10-17(16)24/h3-5,7-10,13H,6,11-12,25H2,1-2H3
InChIKeyQDKOOBLCZKMSCC-UHFFFAOYSA-N
XLogP4.68
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.68
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]-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
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
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
(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-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone
CID 11611689

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]-5,5-dimethyl-1,3-thiazol-4-one?
The IUPAC name of 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) is 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one.
What is the SMILES notation for 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one?
The canonical SMILES for 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one is CC1(C)SC(N2N=C(c3cc(F)ccc3F)SC2(CCCN)c2ccccc2)=NC1=O.
What is the InChIKey of 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one?
The InChIKey is QDKOOBLCZKMSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4OS2/c1-21(2)19(29)26-20(31-21)28-22(11-6-12-25,14-7-4-3-5-8-14)30-18(27-28)16-13-15(23)9-10-17(16)24/h3-5,7-10,13H,6,11-12,25H2,1-2H3.
What are the key properties of 2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one?
2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one has a molecular weight of 460.58 g/mol, XLogP of 4.68, 5 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]-5,5-dimethyl-1,3-thiazol-4-one is sourced from PubChem (CID 68502954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).