[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone

C23H26N2O2S — CID 9218734

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H26N2O2S/c1-16(2)15-27-19-9-7-18(8-10-19)23(26)25-13-11-17(12-14-25)22-24-20-5-3-4-6-21(20)28-22/h3-10,16-17H,11-15H2,1-2H3
InChIKeyFKERJADIMIXHGL-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.35
Rot. Bonds5

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone (PubChem CID 9218734) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
PubChem CID9218734
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H26N2O2S/c1-16(2)15-27-19-9-7-18(8-10-19)23(26)25-13-11-17(12-14-25)22-24-20-5-3-4-6-21(20)28-22/h3-10,16-17H,11-15H2,1-2H3
InChIKeyFKERJADIMIXHGL-UHFFFAOYSA-N
XLogP5.35
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Jnj-26993135
CID 11245596
1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)pyrrolidin-2-one
CID 11189372
1-(1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
CID 11223519
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidine-4-carboxamide
CID 11291973
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
N-(1-{2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)acetamide
CID 24901588
1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidine-4-carboxamide
CID 24901590
N-(1-{[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)acetamide
CID 24901591
2-(1,3-Benzothiazol-2-ylmethoxy)benzamide
CID 7642112
2-[4-(1,3-Benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 2350207
N-[2-[2-(2-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
CID 16015353
3-Benzothiazol-2-yl-1-(4-ethoxy-phenyl)-propan-1-one
CID 1503445

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone (CID 9218734) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone is CC(C)COc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone?
The InChIKey is FKERJADIMIXHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-16(2)15-27-19-9-7-18(8-10-19)23(26)25-13-11-17(12-14-25)22-24-20-5-3-4-6-21(20)28-22/h3-10,16-17H,11-15H2,1-2H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone has a molecular weight of 394.54 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 9218734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).