1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone

C22H17F2N3O2S — CID 77107395

IUPAC1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone
SMILESO=C(c1ccc2scnc2c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H17F2N3O2S/c23-22(24)9-10-27(21(28)15-5-7-18-17(11-15)25-13-30-18)12-19(22)29-20-8-6-14-3-1-2-4-16(14)26-20/h1-8,11,13,19H,9-10,12H2/t19-/m0/s1
InChIKeyPEYMEINPWPFJBB-IBGZPJMESA-N
MW425.46 g/mol
LogP4.77
Rot. Bonds3

About 1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone

1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone (PubChem CID 77107395) has the molecular formula C22H17F2N3O2S and a molecular weight of 425.46 g/mol. Its IUPAC name is 1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone
PubChem CID77107395
Molecular FormulaC22H17F2N3O2S
Molecular Weight425.46 g/mol
Exact Mass425.10
IUPAC Name1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone
SMILESO=C(c1ccc2scnc2c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H17F2N3O2S/c23-22(24)9-10-27(21(28)15-5-7-18-17(11-15)25-13-30-18)12-19(22)29-20-8-6-14-3-1-2-4-16(14)26-20/h1-8,11,13,19H,9-10,12H2/t19-/m0/s1
InChIKeyPEYMEINPWPFJBB-IBGZPJMESA-N
XLogP4.77
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone (CID 77107395) is 1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone is O=C(c1ccc2scnc2c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of 1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone?
The InChIKey is PEYMEINPWPFJBB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17F2N3O2S/c23-22(24)9-10-27(21(28)15-5-7-18-17(11-15)25-13-30-18)12-19(22)29-20-8-6-14-3-1-2-4-16(14)26-20/h1-8,11,13,19H,9-10,12H2/t19-/m0/s1.
What are the key properties of 1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone?
1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone has a molecular weight of 425.46 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-5-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone is sourced from PubChem (CID 77107395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).