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

C20H24ClN3O4S — CID 53493928

IUPACmethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H24ClN3O4S/c1-26-20(25)24-8-4-13(5-9-24)17-19(29-16-3-2-15(21)12-22-16)28-18(23-17)14-6-10-27-11-7-14/h2-3,12-14H,4-11H2,1H3
InChIKeyIUNIZTMADMOOGP-UHFFFAOYSA-N
MW437.95 g/mol
LogP4.71
Rot. Bonds4

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

methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate (PubChem CID 53493928) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
PubChem CID53493928
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Namemethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H24ClN3O4S/c1-26-20(25)24-8-4-13(5-9-24)17-19(29-16-3-2-15(21)12-22-16)28-18(23-17)14-6-10-27-11-7-14/h2-3,12-14H,4-11H2,1H3
InChIKeyIUNIZTMADMOOGP-UHFFFAOYSA-N
XLogP4.71
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate (CID 53493928) is methyl 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 methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1.
What is the InChIKey of methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The InChIKey is IUNIZTMADMOOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c1-26-20(25)24-8-4-13(5-9-24)17-19(29-16-3-2-15(21)12-22-16)28-18(23-17)14-6-10-27-11-7-14/h2-3,12-14H,4-11H2,1H3.
What are the key properties of methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate has a molecular weight of 437.95 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53493928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).