(4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

C17H20N2O2S — CID 9420327

IUPAC(4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCOc1ccc(OC)c(C2=CSC3=N[C@@H]4CCCC[C@@H]4N23)c1
InChIInChI=1S/C17H20N2O2S/c1-20-11-7-8-16(21-2)12(9-11)15-10-22-17-18-13-5-3-4-6-14(13)19(15)17/h7-10,13-14H,3-6H2,1-2H3/t13-,14+/m1/s1
InChIKeyXISSTBGIZOLRTJ-KGLIPLIRSA-N
MW316.43 g/mol
LogP3.73
Rot. Bonds3

About (4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

(4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 9420327) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name(4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID9420327
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCOc1ccc(OC)c(C2=CSC3=N[C@@H]4CCCC[C@@H]4N23)c1
InChIInChI=1S/C17H20N2O2S/c1-20-11-7-8-16(21-2)12(9-11)15-10-22-17-18-13-5-3-4-6-14(13)19(15)17/h7-10,13-14H,3-6H2,1-2H3/t13-,14+/m1/s1
InChIKeyXISSTBGIZOLRTJ-KGLIPLIRSA-N
XLogP3.73
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of (4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (CID 9420327) is (4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for (4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for (4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is COc1ccc(OC)c(C2=CSC3=N[C@@H]4CCCC[C@@H]4N23)c1.
What is the InChIKey of (4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is XISSTBGIZOLRTJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-20-11-7-8-16(21-2)12(9-11)15-10-22-17-18-13-5-3-4-6-14(13)19(15)17/h7-10,13-14H,3-6H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
(4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 316.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 9420327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).