3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline

C26H27N3OS — CID 56948113

IUPAC3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline
SMILESCN1CCC(OC(c2cccc(-c3cccc(N)c3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C26H27N3OS/c1-29-14-12-22(13-15-29)30-25(26-28-23-10-2-3-11-24(23)31-26)20-8-4-6-18(16-20)19-7-5-9-21(27)17-19/h2-11,16-17,22,25H,12-15,27H2,1H3
InChIKeyRMQAATDVFBAOQG-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.75
Rot. Bonds5

About 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline

3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline (PubChem CID 56948113) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline.

Molecular Properties

Compound Name3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline
PubChem CID56948113
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Name3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline
SMILESCN1CCC(OC(c2cccc(-c3cccc(N)c3)c2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C26H27N3OS/c1-29-14-12-22(13-15-29)30-25(26-28-23-10-2-3-11-24(23)31-26)20-8-4-6-18(16-20)19-7-5-9-21(27)17-19/h2-11,16-17,22,25H,12-15,27H2,1H3
InChIKeyRMQAATDVFBAOQG-UHFFFAOYSA-N
XLogP5.75
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 56949197
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanol
CID 66835897
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
2-[[3-(azetidin-3-yloxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 67511939
2-[(1-methylpiperidin-4-yl)oxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazole
CID 67511866
[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
5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate
CID 66836043
1-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-N-methylpyrrolidin-3-amine;oxalic acid
CID 118862490

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline?
The IUPAC name of 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline (CID 56948113) is 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline.
What is the SMILES notation for 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline?
The canonical SMILES for 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline is CN1CCC(OC(c2cccc(-c3cccc(N)c3)c2)c2nc3ccccc3s2)CC1.
What is the InChIKey of 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline?
The InChIKey is RMQAATDVFBAOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-29-14-12-22(13-15-29)30-25(26-28-23-10-2-3-11-24(23)31-26)20-8-4-6-18(16-20)19-7-5-9-21(27)17-19/h2-11,16-17,22,25H,12-15,27H2,1H3.
What are the key properties of 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline?
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline has a molecular weight of 429.59 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline is sourced from PubChem (CID 56948113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).