2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide

C19H20N4O4S — CID 110213039

IUPAC2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CN1CCC2(CCC1=O)CNC(=O)c1ccccc1O2)Nc1nccs1
InChIInChI=1S/C19H20N4O4S/c24-15(22-18-20-8-10-28-18)11-23-9-7-19(6-5-16(23)25)12-21-17(26)13-3-1-2-4-14(13)27-19/h1-4,8,10H,5-7,9,11-12H2,(H,21,26)(H,20,22,24)
InChIKeyAJSMBQHHYRAHRL-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.66
Rot. Bonds3

About 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide

2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 110213039) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID110213039
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CN1CCC2(CCC1=O)CNC(=O)c1ccccc1O2)Nc1nccs1
InChIInChI=1S/C19H20N4O4S/c24-15(22-18-20-8-10-28-18)11-23-9-7-19(6-5-16(23)25)12-21-17(26)13-3-1-2-4-14(13)27-19/h1-4,8,10H,5-7,9,11-12H2,(H,21,26)(H,20,22,24)
InChIKeyAJSMBQHHYRAHRL-UHFFFAOYSA-N
XLogP1.66
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 95796959
2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 110213074
(2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 92591724
1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 110213026
N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide
CID 92598705
N-cyclohexyl-2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide
CID 110213109
N-cyclopentyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
CID 95793079
N-cyclopentyl-2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
CID 95793080
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
N-(methylcarbamoyl)-2-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide
CID 146139547
2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylacetamide
CID 95794446
2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(3-methoxypropyl)acetamide
CID 110213120

Frequently Asked Questions

What is the IUPAC name of 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 110213039) is 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide is O=C(CN1CCC2(CCC1=O)CNC(=O)c1ccccc1O2)Nc1nccs1.
What is the InChIKey of 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is AJSMBQHHYRAHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c24-15(22-18-20-8-10-28-18)11-23-9-7-19(6-5-16(23)25)12-21-17(26)13-3-1-2-4-14(13)27-19/h1-4,8,10H,5-7,9,11-12H2,(H,21,26)(H,20,22,24).
What are the key properties of 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide?
2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 400.46 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 110213039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).