1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone

C20H24ClN3O3S — CID 53494051

IUPAC1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-13(25)24-8-4-14(5-9-24)18-20(28-17-3-2-16(21)12-22-17)27-19(23-18)15-6-10-26-11-7-15/h2-3,12,14-15H,4-11H2,1H3
InChIKeyZZNJSBILDHYMOZ-UHFFFAOYSA-N
MW421.95 g/mol
LogP4.49
Rot. Bonds4

About 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone

1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 53494051) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone
PubChem CID53494051
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-13(25)24-8-4-14(5-9-24)18-20(28-17-3-2-16(21)12-22-17)27-19(23-18)15-6-10-26-11-7-15/h2-3,12,14-15H,4-11H2,1H3
InChIKeyZZNJSBILDHYMOZ-UHFFFAOYSA-N
XLogP4.49
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone (CID 53494051) is 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is ZZNJSBILDHYMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-13(25)24-8-4-14(5-9-24)18-20(28-17-3-2-16(21)12-22-17)27-19(23-18)15-6-10-26-11-7-15/h2-3,12,14-15H,4-11H2,1H3.
What are the key properties of 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone?
1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 421.95 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 53494051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).