(4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

C18H25N3OS — CID 9420253

IUPAC(4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCOCCn1c(C)cc(C2=CSC3=N[C@H]4CCCC[C@@H]4N23)c1C
InChIInChI=1S/C18H25N3OS/c1-12-10-14(13(2)20(12)8-9-22-3)17-11-23-18-19-15-6-4-5-7-16(15)21(17)18/h10-11,15-16H,4-9H2,1-3H3/t15-,16-/m0/s1
InChIKeyNZIJEXRPXUUBCO-HOTGVXAUSA-N
MW331.49 g/mol
LogP3.78
Rot. Bonds4

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

(4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 9420253) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is (4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name(4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID9420253
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name(4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCOCCn1c(C)cc(C2=CSC3=N[C@H]4CCCC[C@@H]4N23)c1C
InChIInChI=1S/C18H25N3OS/c1-12-10-14(13(2)20(12)8-9-22-3)17-11-23-18-19-15-6-4-5-7-16(15)21(17)18/h10-11,15-16H,4-9H2,1-3H3/t15-,16-/m0/s1
InChIKeyNZIJEXRPXUUBCO-HOTGVXAUSA-N
XLogP3.78
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of (4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (CID 9420253) is (4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for (4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for (4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is COCCn1c(C)cc(C2=CSC3=N[C@H]4CCCC[C@@H]4N23)c1C.
What is the InChIKey of (4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is NZIJEXRPXUUBCO-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-12-10-14(13(2)20(12)8-9-22-3)17-11-23-18-19-15-6-4-5-7-16(15)21(17)18/h10-11,15-16H,4-9H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
(4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 331.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 9420253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).