2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine

C21H20F2N2S — CID 13051931

IUPAC2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine
SMILESFc1ccc(CC2=C(c3ccc(F)cc3)S/C3=N/CCCCCN23)cc1
InChIInChI=1S/C21H20F2N2S/c22-17-8-4-15(5-9-17)14-19-20(16-6-10-18(23)11-7-16)26-21-24-12-2-1-3-13-25(19)21/h4-11H,1-3,12-14H2/b24-21+
InChIKeyCOBWDXKYKRFKJK-DARPEHSRSA-N
MW370.47 g/mol
LogP5.46
Rot. Bonds3

About 2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine

2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine (PubChem CID 13051931) has the molecular formula C21H20F2N2S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine
PubChem CID13051931
Molecular FormulaC21H20F2N2S
Molecular Weight370.47 g/mol
Exact Mass370.13
IUPAC Name2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine
SMILESFc1ccc(CC2=C(c3ccc(F)cc3)S/C3=N/CCCCCN23)cc1
InChIInChI=1S/C21H20F2N2S/c22-17-8-4-15(5-9-17)14-19-20(16-6-10-18(23)11-7-16)26-21-24-12-2-1-3-13-25(19)21/h4-11H,1-3,12-14H2/b24-21+
InChIKeyCOBWDXKYKRFKJK-DARPEHSRSA-N
XLogP5.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-6-(2-methylpropyl)-2,3-diphenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 132578542
Imidazo(2,1-b)thiazole, 5,6-dihydro-2,3-diphenyl-, hydrobromide
CID 3059702
2,3-Diphenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 874735
2-[3-[(6S)-2,3-diphenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]propyl]guanidine
CID 134140311
(6S)-6-benzyl-2,3-diphenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 134148006
(6S)-6-(2-methylpropyl)-2,3-diphenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 134151088
2-[3-[(6R)-2,3-diphenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]propyl]guanidine
CID 134154407
(6R)-6-benzyl-2,3-diphenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 134157918
N-(3-benzyl-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2(3H)-ylidene)-N-methylamine
CID 45035650
N-(3-benzyl-5-(4-fluorophenyl)-4-methyl-1,3-thiazol-2(3H)-ylidene)-N-methylamine
CID 56693405
2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 13051920
3-[(2-fluorophenyl)-(4-fluorophenyl)methyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 15571247

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine?
The IUPAC name of 2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine (CID 13051931) is 2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine?
The canonical SMILES for 2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine is Fc1ccc(CC2=C(c3ccc(F)cc3)S/C3=N/CCCCCN23)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine?
The InChIKey is COBWDXKYKRFKJK-DARPEHSRSA-N. The full InChI is InChI=1S/C21H20F2N2S/c22-17-8-4-15(5-9-17)14-19-20(16-6-10-18(23)11-7-16)26-21-24-12-2-1-3-13-25(19)21/h4-11H,1-3,12-14H2/b24-21+.
What are the key properties of 2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine?
2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine has a molecular weight of 370.47 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine is sourced from PubChem (CID 13051931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).