1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone

C23H20FN3O2S2 — CID 16603683

IUPAC1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1ncc(-c2ccc(F)cc2)o1)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C23H20FN3O2S2/c24-17-9-7-15(8-10-17)19-12-25-23(29-19)30-14-21(28)27-11-3-4-16(13-27)22-26-18-5-1-2-6-20(18)31-22/h1-2,5-10,12,16H,3-4,11,13-14H2
InChIKeyYBGQAPNSCCHRPO-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.59
Rot. Bonds5

About 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone

1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone (PubChem CID 16603683) has the molecular formula C23H20FN3O2S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone
PubChem CID16603683
Molecular FormulaC23H20FN3O2S2
Molecular Weight453.56 g/mol
Exact Mass453.10
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1ncc(-c2ccc(F)cc2)o1)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C23H20FN3O2S2/c24-17-9-7-15(8-10-17)19-12-25-23(29-19)30-14-21(28)27-11-3-4-16(13-27)22-26-18-5-1-2-6-20(18)31-22/h1-2,5-10,12,16H,3-4,11,13-14H2
InChIKeyYBGQAPNSCCHRPO-UHFFFAOYSA-N
XLogP5.59
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone (CID 16603683) is 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone is O=C(CSc1ncc(-c2ccc(F)cc2)o1)N1CCCC(c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone?
The InChIKey is YBGQAPNSCCHRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S2/c24-17-9-7-15(8-10-17)19-12-25-23(29-19)30-14-21(28)27-11-3-4-16(13-27)22-26-18-5-1-2-6-20(18)31-22/h1-2,5-10,12,16H,3-4,11,13-14H2.
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone?
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone has a molecular weight of 453.56 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 16603683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).