3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole

C13H16N2O3S — CID 12506987

IUPAC3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1CCCCC1
InChIInChI=1S/C13H16N2O3S/c16-19(17,15-8-4-1-5-9-15)10-12-11-6-2-3-7-13(11)18-14-12/h2-3,6-7H,1,4-5,8-10H2
InChIKeyOCRHAXVANUNEAI-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.14
Rot. Bonds3

About 3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole

3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole (PubChem CID 12506987) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole
PubChem CID12506987
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1CCCCC1
InChIInChI=1S/C13H16N2O3S/c16-19(17,15-8-4-1-5-9-15)10-12-11-6-2-3-7-13(11)18-14-12/h2-3,6-7H,1,4-5,8-10H2
InChIKeyOCRHAXVANUNEAI-UHFFFAOYSA-N
XLogP2.14
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole?
The IUPAC name of 3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole (CID 12506987) is 3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole.
What is the SMILES notation for 3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole?
The canonical SMILES for 3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole is O=S(=O)(Cc1noc2ccccc12)N1CCCCC1.
What is the InChIKey of 3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole?
The InChIKey is OCRHAXVANUNEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-19(17,15-8-4-1-5-9-15)10-12-11-6-2-3-7-13(11)18-14-12/h2-3,6-7H,1,4-5,8-10H2.
What are the key properties of 3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole?
3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole has a molecular weight of 280.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylsulfonylmethyl)-1,2-benzoxazole is sourced from PubChem (CID 12506987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).