2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole

C32H35N3O2S — CID 141412861

IUPAC2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole
SMILESCN1CCC(OCc2nc3ccccc3s2)CC1OC1CCN(C)C2(C1)c1cccc(-c3ccccc3)c12
InChIInChI=1S/C32H35N3O2S/c1-34-17-15-23(36-21-29-33-27-13-6-7-14-28(27)38-29)19-30(34)37-24-16-18-35(2)32(20-24)26-12-8-11-25(31(26)32)22-9-4-3-5-10-22/h3-14,23-24,30H,15-21H2,1-2H3
InChIKeyKXDMNXXKIZVSAG-UHFFFAOYSA-N
MW525.72 g/mol
LogP6.27
Rot. Bonds6

About 2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole

2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole (PubChem CID 141412861) has the molecular formula C32H35N3O2S and a molecular weight of 525.72 g/mol. Its IUPAC name is 2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole
PubChem CID141412861
Molecular FormulaC32H35N3O2S
Molecular Weight525.72 g/mol
Exact Mass525.24
IUPAC Name2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole
SMILESCN1CCC(OCc2nc3ccccc3s2)CC1OC1CCN(C)C2(C1)c1cccc(-c3ccccc3)c12
InChIInChI=1S/C32H35N3O2S/c1-34-17-15-23(36-21-29-33-27-13-6-7-14-28(27)38-29)19-30(34)37-24-16-18-35(2)32(20-24)26-12-8-11-25(31(26)32)22-9-4-3-5-10-22/h3-14,23-24,30H,15-21H2,1-2H3
InChIKeyKXDMNXXKIZVSAG-UHFFFAOYSA-N
XLogP6.27
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-ylmethoxy)cyclohexan-1-amine
CID 113435132
1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate
CID 8919415
[3-(1,3-benzothiazol-2-ylmethoxy)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 164784883
2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole
CID 169112728
2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
CID 18112451
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanol
CID 66835897
2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole
CID 114795968
2-[2-(4-ethylpiperidin-1-yl)ethyl]-1,3-benzothiazole
CID 22989637
3-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-ol
CID 116539918
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline
CID 56948113
2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole
CID 118862498
1-(1,3-benzothiazol-2-ylmethoxy)propan-2-ol
CID 45077749

Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole (CID 141412861) is 2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole is CN1CCC(OCc2nc3ccccc3s2)CC1OC1CCN(C)C2(C1)c1cccc(-c3ccccc3)c12.
What is the InChIKey of 2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole?
The InChIKey is KXDMNXXKIZVSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O2S/c1-34-17-15-23(36-21-29-33-27-13-6-7-14-28(27)38-29)19-30(34)37-24-16-18-35(2)32(20-24)26-12-8-11-25(31(26)32)22-9-4-3-5-10-22/h3-14,23-24,30H,15-21H2,1-2H3.
What are the key properties of 2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole?
2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole has a molecular weight of 525.72 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-2-(1'-methyl-2-phenylspiro[bicyclo[4.1.0]hepta-1,3,5-triene-7,2'-piperidine]-4'-yl)oxypiperidin-4-yl]oxymethyl]-1,3-benzothiazole is sourced from PubChem (CID 141412861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).