6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one

C20H27N3O5S — CID 19260010

IUPAC6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCCCC1
InChIInChI=1S/C20H27N3O5S/c24-19(21-10-4-3-5-11-21)15-23-17-9-8-16(14-18(17)28-20(23)25)29(26,27)22-12-6-1-2-7-13-22/h8-9,14H,1-7,10-13,15H2
InChIKeyRSIGHENUZQLFHG-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.17
Rot. Bonds4

About 6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one

6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one (PubChem CID 19260010) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
PubChem CID19260010
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCCCC1
InChIInChI=1S/C20H27N3O5S/c24-19(21-10-4-3-5-11-21)15-23-17-9-8-16(14-18(17)28-20(23)25)29(26,27)22-12-6-1-2-7-13-22/h8-9,14H,1-7,10-13,15H2
InChIKeyRSIGHENUZQLFHG-UHFFFAOYSA-N
XLogP2.17
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-(2-morpholin-4-yl-2-oxoethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259995
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 23603554
N-cyclopentyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazole-6-sulfonamide
CID 20879564
N-cycloheptyl-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 20879513
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 92666366
N-(4-fluorophenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260094
6-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 82357321
6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 20879615

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one (CID 19260010) is 6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCCCC1.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one?
The InChIKey is RSIGHENUZQLFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c24-19(21-10-4-3-5-11-21)15-23-17-9-8-16(14-18(17)28-20(23)25)29(26,27)22-12-6-1-2-7-13-22/h8-9,14H,1-7,10-13,15H2.
What are the key properties of 6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one?
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one has a molecular weight of 421.52 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 19260010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).