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

C22H28ClN3O4S — CID 53494055

IUPACpropan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H28ClN3O4S/c1-14(2)29-22(27)26-9-5-15(6-10-26)19-21(31-18-4-3-17(23)13-24-18)30-20(25-19)16-7-11-28-12-8-16/h3-4,13-16H,5-12H2,1-2H3
InChIKeyMYYLVVKVZZLSAG-UHFFFAOYSA-N
MW466.00 g/mol
LogP5.49
Rot. Bonds5

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

propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate (PubChem CID 53494055) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
PubChem CID53494055
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Namepropan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H28ClN3O4S/c1-14(2)29-22(27)26-9-5-15(6-10-26)19-21(31-18-4-3-17(23)13-24-18)30-20(25-19)16-7-11-28-12-8-16/h3-4,13-16H,5-12H2,1-2H3
InChIKeyMYYLVVKVZZLSAG-UHFFFAOYSA-N
XLogP5.49
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.00
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate (CID 53494055) is propan-2-yl 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 propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The InChIKey is MYYLVVKVZZLSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-14(2)29-22(27)26-9-5-15(6-10-26)19-21(31-18-4-3-17(23)13-24-18)30-20(25-19)16-7-11-28-12-8-16/h3-4,13-16H,5-12H2,1-2H3.
What are the key properties of propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate has a molecular weight of 466.00 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53494055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).