2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

C21H30N4O6S — CID 20861542

IUPAC2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCCC1
InChIInChI=1S/C21H30N4O6S/c26-20(22-6-3-9-23-7-1-2-8-23)15-25-18-14-17(4-5-19(18)31-16-21(25)27)32(28,29)24-10-12-30-13-11-24/h4-5,14H,1-3,6-13,15-16H2,(H,22,26)
InChIKeyJUEBXHYZASCMAH-UHFFFAOYSA-N
MW466.56 g/mol
LogP0.04
Rot. Bonds8

About 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 20861542) has the molecular formula C21H30N4O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID20861542
Molecular FormulaC21H30N4O6S
Molecular Weight466.56 g/mol
Exact Mass466.19
IUPAC Name2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCCC1
InChIInChI=1S/C21H30N4O6S/c26-20(22-6-3-9-23-7-1-2-8-23)15-25-18-14-17(4-5-19(18)31-16-21(25)27)32(28,29)24-10-12-30-13-11-24/h4-5,14H,1-3,6-13,15-16H2,(H,22,26)
InChIKeyJUEBXHYZASCMAH-UHFFFAOYSA-N
XLogP0.04
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 92664959
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 20903061
N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20876459
N-cyclopentyl-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903045
4-(2-morpholin-4-yl-2-oxoethyl)-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 20903081
N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3660976
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
N-(4-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903071
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 92664935
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 20903392
N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 20903001

Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 20861542) is 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCCC1.
What is the InChIKey of 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is JUEBXHYZASCMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O6S/c26-20(22-6-3-9-23-7-1-2-8-23)15-25-18-14-17(4-5-19(18)31-16-21(25)27)32(28,29)24-10-12-30-13-11-24/h4-5,14H,1-3,6-13,15-16H2,(H,22,26).
What are the key properties of 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 466.56 g/mol, XLogP of 0.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 20861542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).