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2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole

C39H42FN3O3S — CID 157039190

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole
SMILESFC1(CN2CC(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2)CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C39H42FN3O3S/c40-39(20-22-43(23-21-39)38-41-33-18-10-11-19-36(33)47-38)29-42-24-34(44-26-30-12-4-1-5-13-30)37(46-28-32-16-8-3-9-17-32)35(25-42)45-27-31-14-6-2-7-15-31/h1-19,34-35,37H,20-29H2
InChIKeyKMZLTYXSBIWZHK-UHFFFAOYSA-N
MW651.85 g/mol
LogP7.68
Rot. Bonds12

About 2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole

2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole (PubChem CID 157039190) has the molecular formula C39H42FN3O3S and a molecular weight of 651.85 g/mol. Its IUPAC name is 2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole
PubChem CID157039190
Molecular FormulaC39H42FN3O3S
Molecular Weight651.85 g/mol
Exact Mass651.29
IUPAC Name2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole
SMILESFC1(CN2CC(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2)CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C39H42FN3O3S/c40-39(20-22-43(23-21-39)38-41-33-18-10-11-19-36(33)47-38)29-42-24-34(44-26-30-12-4-1-5-13-30)37(46-28-32-16-8-3-9-17-32)35(25-42)45-27-31-14-6-2-7-15-31/h1-19,34-35,37H,20-29H2
InChIKeyKMZLTYXSBIWZHK-UHFFFAOYSA-N
XLogP7.68
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole (CID 157039190) is 2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole is FC1(CN2CC(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2)CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is KMZLTYXSBIWZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN3O3S/c40-39(20-22-43(23-21-39)38-41-33-18-10-11-19-36(33)47-38)29-42-24-34(44-26-30-12-4-1-5-13-30)37(46-28-32-16-8-3-9-17-32)35(25-42)45-27-31-14-6-2-7-15-31/h1-19,34-35,37H,20-29H2.
What are the key properties of 2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole?
2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 651.85 g/mol, XLogP of 7.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-4-[[3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 157039190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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