2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide

C21H23N3O4S — CID 110212046

IUPAC2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(NC(=O)CN1CCC2(CCC1=O)NC(=O)c1ccccc1O2)c1cccs1
InChIInChI=1S/C21H23N3O4S/c1-14(17-7-4-12-29-17)22-18(25)13-24-11-10-21(9-8-19(24)26)23-20(27)15-5-2-3-6-16(15)28-21/h2-7,12,14H,8-11,13H2,1H3,(H,22,25)(H,23,27)
InChIKeyIVFAYQJPLRMYEI-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.46
Rot. Bonds4

About 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide

2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide (PubChem CID 110212046) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
PubChem CID110212046
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(NC(=O)CN1CCC2(CCC1=O)NC(=O)c1ccccc1O2)c1cccs1
InChIInChI=1S/C21H23N3O4S/c1-14(17-7-4-12-29-17)22-18(25)13-24-11-10-21(9-8-19(24)26)23-20(27)15-5-2-3-6-16(15)28-21/h2-7,12,14H,8-11,13H2,1H3,(H,22,25)(H,23,27)
InChIKeyIVFAYQJPLRMYEI-UHFFFAOYSA-N
XLogP2.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 110212047
1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 110212072
N-cyclopentyl-2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
CID 95793080
N-cyclopentyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
CID 95793079
(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95793127
2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95793072
2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 110212049
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95792941
1'-[2-oxo-2-(4-prop-2-enylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 110212085
2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylacetamide
CID 95794446
2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 16672399
2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 84601357

Frequently Asked Questions

What is the IUPAC name of 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide (CID 110212046) is 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide is CC(NC(=O)CN1CCC2(CCC1=O)NC(=O)c1ccccc1O2)c1cccs1.
What is the InChIKey of 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide?
The InChIKey is IVFAYQJPLRMYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14(17-7-4-12-29-17)22-18(25)13-24-11-10-21(9-8-19(24)26)23-20(27)15-5-2-3-6-16(15)28-21/h2-7,12,14H,8-11,13H2,1H3,(H,22,25)(H,23,27).
What are the key properties of 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide?
2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 110212046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).