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

C18H22ClN3O2S — CID 53493926

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole
SMILESClc1ccc(Sc2oc(C3CCOCC3)nc2C2CCNCC2)nc1
InChIInChI=1S/C18H22ClN3O2S/c19-14-1-2-15(21-11-14)25-18-16(12-3-7-20-8-4-12)22-17(24-18)13-5-9-23-10-6-13/h1-2,11-13,20H,3-10H2
InChIKeySKURAOACLFVAPQ-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.24
Rot. Bonds4

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

5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole (PubChem CID 53493926) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole
PubChem CID53493926
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole
SMILESClc1ccc(Sc2oc(C3CCOCC3)nc2C2CCNCC2)nc1
InChIInChI=1S/C18H22ClN3O2S/c19-14-1-2-15(21-11-14)25-18-16(12-3-7-20-8-4-12)22-17(24-18)13-5-9-23-10-6-13/h1-2,11-13,20H,3-10H2
InChIKeySKURAOACLFVAPQ-UHFFFAOYSA-N
XLogP4.24
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole (CID 53493926) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole is Clc1ccc(Sc2oc(C3CCOCC3)nc2C2CCNCC2)nc1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole?
The InChIKey is SKURAOACLFVAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c19-14-1-2-15(21-11-14)25-18-16(12-3-7-20-8-4-12)22-17(24-18)13-5-9-23-10-6-13/h1-2,11-13,20H,3-10H2.
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole?
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole has a molecular weight of 379.91 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-4-piperidin-4-yl-1,3-oxazole is sourced from PubChem (CID 53493926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).