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

C18H23N3S — CID 9420353

IUPAC(4aS,8aS)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCc1cc(C2=CSC3=N[C@H]4CCCC[C@@H]4N23)c(C)n1C1CC1
InChIInChI=1S/C18H23N3S/c1-11-9-14(12(2)20(11)13-7-8-13)17-10-22-18-19-15-5-3-4-6-16(15)21(17)18/h9-10,13,15-16H,3-8H2,1-2H3/t15-,16-/m0/s1
InChIKeyZVIZCCNVAWUJMN-HOTGVXAUSA-N
MW313.47 g/mol
LogP4.47
Rot. Bonds2

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

(4aS,8aS)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 9420353) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is (4aS,8aS)-1-(1-cyclopropyl-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-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID9420353
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name(4aS,8aS)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCc1cc(C2=CSC3=N[C@H]4CCCC[C@@H]4N23)c(C)n1C1CC1
InChIInChI=1S/C18H23N3S/c1-11-9-14(12(2)20(11)13-7-8-13)17-10-22-18-19-15-5-3-4-6-16(15)21(17)18/h9-10,13,15-16H,3-8H2,1-2H3/t15-,16-/m0/s1
InChIKeyZVIZCCNVAWUJMN-HOTGVXAUSA-N
XLogP4.47
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-(1-cyclopropyl-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-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (CID 9420353) is (4aS,8aS)-1-(1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is Cc1cc(C2=CSC3=N[C@H]4CCCC[C@@H]4N23)c(C)n1C1CC1.
What is the InChIKey of (4aS,8aS)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is ZVIZCCNVAWUJMN-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23N3S/c1-11-9-14(12(2)20(11)13-7-8-13)17-10-22-18-19-15-5-3-4-6-16(15)21(17)18/h9-10,13,15-16H,3-8H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (4aS,8aS)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
(4aS,8aS)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 313.47 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 9420353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).