1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone

C23H20FN3O2S — CID 984844

IUPAC1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)N1CCC(c2noc3ccc(F)cc23)CC1
InChIInChI=1S/C23H20FN3O2S/c24-17-6-7-20-18(13-17)23(26-29-20)16-9-11-27(12-10-16)22(28)14-30-21-8-5-15-3-1-2-4-19(15)25-21/h1-8,13,16H,9-12,14H2
InChIKeyOPYZYAQYGUFMMP-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.01
Rot. Bonds4

About 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone

1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone (PubChem CID 984844) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone
PubChem CID984844
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)N1CCC(c2noc3ccc(F)cc23)CC1
InChIInChI=1S/C23H20FN3O2S/c24-17-6-7-20-18(13-17)23(26-29-20)16-9-11-27(12-10-16)22(28)14-30-21-8-5-15-3-1-2-4-19(15)25-21/h1-8,13,16H,9-12,14H2
InChIKeyOPYZYAQYGUFMMP-UHFFFAOYSA-N
XLogP5.01
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone?
The IUPAC name of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone (CID 984844) is 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone is O=C(CSc1ccc2ccccc2n1)N1CCC(c2noc3ccc(F)cc23)CC1.
What is the InChIKey of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone?
The InChIKey is OPYZYAQYGUFMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c24-17-6-7-20-18(13-17)23(26-29-20)16-9-11-27(12-10-16)22(28)14-30-21-8-5-15-3-1-2-4-19(15)25-21/h1-8,13,16H,9-12,14H2.
What are the key properties of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone?
1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone has a molecular weight of 421.50 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-quinolin-2-ylsulfanylethanone is sourced from PubChem (CID 984844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).