3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride

C16H26Cl2N4S2 — CID 155166734

IUPAC3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
SMILESCC1(C)CN2C(CSC3=NCC4CCCCC4N3)=CSC2=N1.Cl.Cl
InChIInChI=1S/C16H24N4S2.2ClH/c1-16(2)10-20-12(9-22-15(20)19-16)8-21-14-17-7-11-5-3-4-6-13(11)18-14;;/h9,11,13H,3-8,10H2,1-2H3,(H,17,18);2*1H
InChIKeyACXWUDBSBVSKBC-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.12
Rot. Bonds2

About 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride

3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride (PubChem CID 155166734) has the molecular formula C16H26Cl2N4S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride.

Molecular Properties

Compound Name3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
PubChem CID155166734
Molecular FormulaC16H26Cl2N4S2
Molecular Weight409.45 g/mol
Exact Mass408.10
IUPAC Name3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
SMILESCC1(C)CN2C(CSC3=NCC4CCCCC4N3)=CSC2=N1.Cl.Cl
InChIInChI=1S/C16H24N4S2.2ClH/c1-16(2)10-20-12(9-22-15(20)19-16)8-21-14-17-7-11-5-3-4-6-13(11)18-14;;/h9,11,13H,3-8,10H2,1-2H3,(H,17,18);2*1H
InChIKeyACXWUDBSBVSKBC-UHFFFAOYSA-N
XLogP4.12
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride?
The IUPAC name of 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride (CID 155166734) is 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride.
What is the SMILES notation for 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride?
The canonical SMILES for 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride is CC1(C)CN2C(CSC3=NCC4CCCCC4N3)=CSC2=N1.Cl.Cl.
What is the InChIKey of 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride?
The InChIKey is ACXWUDBSBVSKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S2.2ClH/c1-16(2)10-20-12(9-22-15(20)19-16)8-21-14-17-7-11-5-3-4-6-13(11)18-14;;/h9,11,13H,3-8,10H2,1-2H3,(H,17,18);2*1H.
What are the key properties of 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride?
3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride has a molecular weight of 409.45 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride is sourced from PubChem (CID 155166734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).