2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate

C22H28ClN3O5S — CID 53494053

IUPAC2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
SMILESCOCCOC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H28ClN3O5S/c1-28-12-13-30-22(27)26-8-4-15(5-9-26)19-21(32-18-3-2-17(23)14-24-18)31-20(25-19)16-6-10-29-11-7-16/h2-3,14-16H,4-13H2,1H3
InChIKeyARTBWRFBTUFKRZ-UHFFFAOYSA-N
MW482.00 g/mol
LogP4.73
Rot. Bonds7

About 2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate

2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate (PubChem CID 53494053) has the molecular formula C22H28ClN3O5S and a molecular weight of 482.00 g/mol. Its IUPAC name is 2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
PubChem CID53494053
Molecular FormulaC22H28ClN3O5S
Molecular Weight482.00 g/mol
Exact Mass481.14
IUPAC Name2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
SMILESCOCCOC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H28ClN3O5S/c1-28-12-13-30-22(27)26-8-4-15(5-9-26)19-21(32-18-3-2-17(23)14-24-18)31-20(25-19)16-6-10-29-11-7-16/h2-3,14-16H,4-13H2,1H3
InChIKeyARTBWRFBTUFKRZ-UHFFFAOYSA-N
XLogP4.73
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate (CID 53494053) is 2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate is COCCOC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1.
What is the InChIKey of 2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The InChIKey is ARTBWRFBTUFKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O5S/c1-28-12-13-30-22(27)26-8-4-15(5-9-26)19-21(32-18-3-2-17(23)14-24-18)31-20(25-19)16-6-10-29-11-7-16/h2-3,14-16H,4-13H2,1H3.
What are the key properties of 2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate has a molecular weight of 482.00 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53494053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).