4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one

C21H29N3O6S — CID 20861548

IUPAC4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
SMILESCC1CCCC(C)N1C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C21H29N3O6S/c1-15-4-3-5-16(2)24(15)20(25)13-23-18-12-17(6-7-19(18)30-14-21(23)26)31(27,28)22-8-10-29-11-9-22/h6-7,12,15-16H,3-5,8-11,13-14H2,1-2H3
InChIKeyJKQMQVCJPDXPND-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.22
Rot. Bonds4

About 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one

4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one (PubChem CID 20861548) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
PubChem CID20861548
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
SMILESCC1CCCC(C)N1C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C21H29N3O6S/c1-15-4-3-5-16(2)24(15)20(25)13-23-18-12-17(6-7-19(18)30-14-21(23)26)31(27,28)22-8-10-29-11-9-22/h6-7,12,15-16H,3-5,8-11,13-14H2,1-2H3
InChIKeyJKQMQVCJPDXPND-UHFFFAOYSA-N
XLogP1.22
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-(2-morpholin-4-yl-2-oxoethyl)-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 20903081
N-cyclopentyl-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903045
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 92667153
N-(4-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903071
4-ethyl-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 100830352
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 92664935
N-[2-[butan-2-yl(cyclohexyl)amino]ethyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20876532
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20861542
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471530
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471531
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 20861537

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one (CID 20861548) is 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one is CC1CCCC(C)N1C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21.
What is the InChIKey of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one?
The InChIKey is JKQMQVCJPDXPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-15-4-3-5-16(2)24(15)20(25)13-23-18-12-17(6-7-19(18)30-14-21(23)26)31(27,28)22-8-10-29-11-9-22/h6-7,12,15-16H,3-5,8-11,13-14H2,1-2H3.
What are the key properties of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one?
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one has a molecular weight of 451.55 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 20861548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).