3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole

C15H19N3O3S — CID 154769766

IUPAC3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole
SMILESO=S(=O)(Cc1ccon1)N1CCCC(c2ccncc2)CC1
InChIInChI=1S/C15H19N3O3S/c19-22(20,12-15-6-11-21-17-15)18-9-1-2-13(5-10-18)14-3-7-16-8-4-14/h3-4,6-8,11,13H,1-2,5,9-10,12H2
InChIKeyCDNYGLONLDJNBG-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.17
Rot. Bonds4

About 3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole

3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole (PubChem CID 154769766) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole
PubChem CID154769766
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole
SMILESO=S(=O)(Cc1ccon1)N1CCCC(c2ccncc2)CC1
InChIInChI=1S/C15H19N3O3S/c19-22(20,12-15-6-11-21-17-15)18-9-1-2-13(5-10-18)14-3-7-16-8-4-14/h3-4,6-8,11,13H,1-2,5,9-10,12H2
InChIKeyCDNYGLONLDJNBG-UHFFFAOYSA-N
XLogP2.17
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole?
The IUPAC name of 3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole (CID 154769766) is 3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole?
The canonical SMILES for 3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole is O=S(=O)(Cc1ccon1)N1CCCC(c2ccncc2)CC1.
What is the InChIKey of 3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole?
The InChIKey is CDNYGLONLDJNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c19-22(20,12-15-6-11-21-17-15)18-9-1-2-13(5-10-18)14-3-7-16-8-4-14/h3-4,6-8,11,13H,1-2,5,9-10,12H2.
What are the key properties of 3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole?
3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole has a molecular weight of 321.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole is sourced from PubChem (CID 154769766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).