1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone

C22H19N3O2S — CID 91625327

IUPAC1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone
SMILESO=C(c1nc2ccccc2s1)N1CCC(Oc2cccc3cccnc23)CC1
InChIInChI=1S/C22H19N3O2S/c26-22(21-24-17-7-1-2-9-19(17)28-21)25-13-10-16(11-14-25)27-18-8-3-5-15-6-4-12-23-20(15)18/h1-9,12,16H,10-11,13-14H2
InChIKeyNKWLUVMFEDYYRH-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.53
Rot. Bonds3

About 1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone

1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone (PubChem CID 91625327) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone
PubChem CID91625327
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone
SMILESO=C(c1nc2ccccc2s1)N1CCC(Oc2cccc3cccnc23)CC1
InChIInChI=1S/C22H19N3O2S/c26-22(21-24-17-7-1-2-9-19(17)28-21)25-13-10-16(11-14-25)27-18-8-3-5-15-6-4-12-23-20(15)18/h1-9,12,16H,10-11,13-14H2
InChIKeyNKWLUVMFEDYYRH-UHFFFAOYSA-N
XLogP4.53
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone (CID 91625327) is 1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone is O=C(c1nc2ccccc2s1)N1CCC(Oc2cccc3cccnc23)CC1.
What is the InChIKey of 1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone?
The InChIKey is NKWLUVMFEDYYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c26-22(21-24-17-7-1-2-9-19(17)28-21)25-13-10-16(11-14-25)27-18-8-3-5-15-6-4-12-23-20(15)18/h1-9,12,16H,10-11,13-14H2.
What are the key properties of 1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone?
1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone has a molecular weight of 389.48 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-(4-quinolin-8-yloxypiperidin-1-yl)methanone is sourced from PubChem (CID 91625327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).