1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

C24H27N3O2S — CID 42597659

IUPAC1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1CC2CN(CCc3ccc(Oc4nc5ccc(C)cc5s4)cc3)CC2C1
InChIInChI=1S/C24H27N3O2S/c1-16-3-8-22-23(11-16)30-24(25-22)29-21-6-4-18(5-7-21)9-10-26-12-19-14-27(17(2)28)15-20(19)13-26/h3-8,11,19-20H,9-10,12-15H2,1-2H3
InChIKeyAWHBELTZDNUVSY-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.35
Rot. Bonds5

About 1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 42597659) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
PubChem CID42597659
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1CC2CN(CCc3ccc(Oc4nc5ccc(C)cc5s4)cc3)CC2C1
InChIInChI=1S/C24H27N3O2S/c1-16-3-8-22-23(11-16)30-24(25-22)29-21-6-4-18(5-7-21)9-10-26-12-19-14-27(17(2)28)15-20(19)13-26/h3-8,11,19-20H,9-10,12-15H2,1-2H3
InChIKeyAWHBELTZDNUVSY-UHFFFAOYSA-N
XLogP4.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone with MolForge

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Related Compounds

1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 42599340
5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 67208004
[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 151591767
1-[3-[2-[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
CID 76639092
6-methyl-2-phenoxy-1,3-benzothiazole
CID 44549864
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126645092
2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 58325820
1-[2-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 59577411
[2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(2R)-oxolan-2-yl]methanone
CID 42599827
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
CID 11190909

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The IUPAC name of 1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 42597659) is 1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is CC(=O)N1CC2CN(CCc3ccc(Oc4nc5ccc(C)cc5s4)cc3)CC2C1.
What is the InChIKey of 1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The InChIKey is AWHBELTZDNUVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-16-3-8-22-23(11-16)30-24(25-22)29-21-6-4-18(5-7-21)9-10-26-12-19-14-27(17(2)28)15-20(19)13-26/h3-8,11,19-20H,9-10,12-15H2,1-2H3.
What are the key properties of 1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 421.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 42597659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).