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

C21H26ClN3O5S — CID 70170003

IUPAC2-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
SMILESO=C(OCCO)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H26ClN3O5S/c22-16-1-2-17(23-13-16)31-20-18(24-19(30-20)15-5-10-28-11-6-15)14-3-7-25(8-4-14)21(27)29-12-9-26/h1-2,13-15,26H,3-12H2
InChIKeyIYJVFKOHRTXJLD-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.08
Rot. Bonds6

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

2-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate (PubChem CID 70170003) has the molecular formula C21H26ClN3O5S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
PubChem CID70170003
Molecular FormulaC21H26ClN3O5S
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC Name2-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
SMILESO=C(OCCO)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H26ClN3O5S/c22-16-1-2-17(23-13-16)31-20-18(24-19(30-20)15-5-10-28-11-6-15)14-3-7-25(8-4-14)21(27)29-12-9-26/h1-2,13-15,26H,3-12H2
InChIKeyIYJVFKOHRTXJLD-UHFFFAOYSA-N
XLogP4.08
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of 2-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate (CID 70170003) is 2-hydroxyethyl 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-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate is O=C(OCCO)N1CCC(c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)CC1.
What is the InChIKey of 2-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
The InChIKey is IYJVFKOHRTXJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5S/c22-16-1-2-17(23-13-16)31-20-18(24-19(30-20)15-5-10-28-11-6-15)14-3-7-25(8-4-14)21(27)29-12-9-26/h1-2,13-15,26H,3-12H2.
What are the key properties of 2-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate?
2-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate has a molecular weight of 467.98 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70170003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).