2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole

C27H34N4OS — CID 66835747

IUPAC2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(N3CC4CN(C)CC4C3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C27H34N4OS/c1-29-12-10-23(11-13-29)32-26(27-28-24-8-3-4-9-25(24)33-27)19-6-5-7-22(14-19)31-17-20-15-30(2)16-21(20)18-31/h3-9,14,20-21,23,26H,10-13,15-18H2,1-2H3
InChIKeyPTHRTKNGOIDHBY-UHFFFAOYSA-N
MW462.66 g/mol
LogP4.49
Rot. Bonds5

About 2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole

2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole (PubChem CID 66835747) has the molecular formula C27H34N4OS and a molecular weight of 462.66 g/mol. Its IUPAC name is 2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
PubChem CID66835747
Molecular FormulaC27H34N4OS
Molecular Weight462.66 g/mol
Exact Mass462.25
IUPAC Name2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
SMILESCN1CCC(OC(c2cccc(N3CC4CN(C)CC4C3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C27H34N4OS/c1-29-12-10-23(11-13-29)32-26(27-28-24-8-3-4-9-25(24)33-27)19-6-5-7-22(14-19)31-17-20-15-30(2)16-21(20)18-31/h3-9,14,20-21,23,26H,10-13,15-18H2,1-2H3
InChIKeyPTHRTKNGOIDHBY-UHFFFAOYSA-N
XLogP4.49
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-fluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 56949197
1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid
CID 118862490
2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 66836144
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline
CID 56948113
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanol
CID 66835897
2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole
CID 67511866
2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 67511939
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl] trifluoromethanesulfonate
CID 56947871
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propanoic acid
CID 123186687
5-methyl-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole
CID 56949199
2-[(1-methylpiperidin-4-yl)oxy-[3-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-benzothiazole
CID 67512299
tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate
CID 66836050

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole (CID 66835747) is 2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole is CN1CCC(OC(c2cccc(N3CC4CN(C)CC4C3)c2)c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
The InChIKey is PTHRTKNGOIDHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4OS/c1-29-12-10-23(11-13-29)32-26(27-28-24-8-3-4-9-25(24)33-27)19-6-5-7-22(14-19)31-17-20-15-30(2)16-21(20)18-31/h3-9,14,20-21,23,26H,10-13,15-18H2,1-2H3.
What are the key properties of 2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?
2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole has a molecular weight of 462.66 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole is sourced from PubChem (CID 66835747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).