2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

C21H26N2O6S — CID 110212781

IUPAC2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC1(NC(=O)CN2CCC3(CCC2=O)CC(=O)c2ccccc2O3)CCS(=O)(=O)C1
InChIInChI=1S/C21H26N2O6S/c1-20(9-11-30(27,28)14-20)22-18(25)13-23-10-8-21(7-6-19(23)26)12-16(24)15-4-2-3-5-17(15)29-21/h2-5H,6-14H2,1H3,(H,22,25)
InChIKeyXQYSTVNSGIYMQW-UHFFFAOYSA-N
MW434.51 g/mol
LogP1.10
Rot. Bonds3

About 2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 110212781) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID110212781
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC1(NC(=O)CN2CCC3(CCC2=O)CC(=O)c2ccccc2O3)CCS(=O)(=O)C1
InChIInChI=1S/C21H26N2O6S/c1-20(9-11-30(27,28)14-20)22-18(25)13-23-10-8-21(7-6-19(23)26)12-16(24)15-4-2-3-5-17(15)29-21/h2-5H,6-14H2,1H3,(H,22,25)
InChIKeyXQYSTVNSGIYMQW-UHFFFAOYSA-N
XLogP1.10
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylacetamide
CID 95794446
2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 95794481
2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 44525327
N-[2-(dimethylamino)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-methylacetamide
CID 95794478
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
CID 95794519
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 124813926
ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate
CID 110212843
2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 41119092
2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 110213039
(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 92551471
2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
CID 164694844

Frequently Asked Questions

What is the IUPAC name of 2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 110212781) is 2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is CC1(NC(=O)CN2CCC3(CCC2=O)CC(=O)c2ccccc2O3)CCS(=O)(=O)C1.
What is the InChIKey of 2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is XQYSTVNSGIYMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-20(9-11-30(27,28)14-20)22-18(25)13-23-10-8-21(7-6-19(23)26)12-16(24)15-4-2-3-5-17(15)29-21/h2-5H,6-14H2,1H3,(H,22,25).
What are the key properties of 2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 434.51 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 110212781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).