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

C17H20N2OS — CID 9420303

IUPAC(4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCOc1ccc(C2=C(C)SC3=N[C@@H]4CCCC[C@H]4N32)cc1
InChIInChI=1S/C17H20N2OS/c1-11-16(12-7-9-13(20-2)10-8-12)19-15-6-4-3-5-14(15)18-17(19)21-11/h7-10,14-15H,3-6H2,1-2H3/t14-,15-/m1/s1
InChIKeyQLEQTJZRBIQMCP-HUUCEWRRSA-N
MW300.43 g/mol
LogP4.11
Rot. Bonds2

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

(4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 9420303) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is (4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name(4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID9420303
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name(4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCOc1ccc(C2=C(C)SC3=N[C@@H]4CCCC[C@H]4N32)cc1
InChIInChI=1S/C17H20N2OS/c1-11-16(12-7-9-13(20-2)10-8-12)19-15-6-4-3-5-14(15)18-17(19)21-11/h7-10,14-15H,3-6H2,1-2H3/t14-,15-/m1/s1
InChIKeyQLEQTJZRBIQMCP-HUUCEWRRSA-N
XLogP4.11
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of (4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (CID 9420303) is (4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for (4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for (4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is COc1ccc(C2=C(C)SC3=N[C@@H]4CCCC[C@H]4N32)cc1.
What is the InChIKey of (4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is QLEQTJZRBIQMCP-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-11-16(12-7-9-13(20-2)10-8-12)19-15-6-4-3-5-14(15)18-17(19)21-11/h7-10,14-15H,3-6H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
(4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 300.43 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(4-methoxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 9420303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).