1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C18H23N3OS — CID 9420632

IUPAC1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C2=C(C)SC3=N[C@H]4CCCC[C@@H]4N32)c1C
InChIInChI=1S/C18H23N3OS/c1-9-15(11(3)22)10(2)19-16(9)17-12(4)23-18-20-13-7-5-6-8-14(13)21(17)18/h13-14,19H,5-8H2,1-4H3/t13-,14-/m0/s1
InChIKeyFHVGGGOKSBXDPB-KBPBESRZSA-N
MW329.47 g/mol
LogP4.25
Rot. Bonds2

About 1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 9420632) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID9420632
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C2=C(C)SC3=N[C@H]4CCCC[C@@H]4N32)c1C
InChIInChI=1S/C18H23N3OS/c1-9-15(11(3)22)10(2)19-16(9)17-12(4)23-18-20-13-7-5-6-8-14(13)21(17)18/h13-14,19H,5-8H2,1-4H3/t13-,14-/m0/s1
InChIKeyFHVGGGOKSBXDPB-KBPBESRZSA-N
XLogP4.25
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 9420632) is 1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C2=C(C)SC3=N[C@H]4CCCC[C@@H]4N32)c1C.
What is the InChIKey of 1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is FHVGGGOKSBXDPB-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-9-15(11(3)22)10(2)19-16(9)17-12(4)23-18-20-13-7-5-6-8-14(13)21(17)18/h13-14,19H,5-8H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 329.47 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 9420632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).