1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one

C17H19N3O2S — CID 165421473

IUPAC1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one
SMILESCc1nsc(N2CCCC3(CC2)CC(=O)c2ccccc2O3)n1
InChIInChI=1S/C17H19N3O2S/c1-12-18-16(23-19-12)20-9-4-7-17(8-10-20)11-14(21)13-5-2-3-6-15(13)22-17/h2-3,5-6H,4,7-11H2,1H3
InChIKeySREBBAVIXYEXNN-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.24
Rot. Bonds1

About 1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one

1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one (PubChem CID 165421473) has the molecular formula C17H19N3O2S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one.

Molecular Properties

Compound Name1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one
PubChem CID165421473
Molecular FormulaC17H19N3O2S
Molecular Weight329.42 g/mol
Exact Mass329.12
IUPAC Name1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one
SMILESCc1nsc(N2CCCC3(CC2)CC(=O)c2ccccc2O3)n1
InChIInChI=1S/C17H19N3O2S/c1-12-18-16(23-19-12)20-9-4-7-17(8-10-20)11-14(21)13-5-2-3-6-15(13)22-17/h2-3,5-6H,4,7-11H2,1H3
InChIKeySREBBAVIXYEXNN-UHFFFAOYSA-N
XLogP3.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)pyrazine-2-carboxylate
CID 165417364
1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164698644
1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694189
2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
CID 164694844
1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one
CID 166246174
1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164693461
1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one
CID 165420390
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
1'-methylspiro[3H-chromene-2,4'-piperidin-1-ium]-4-one
CID 7219629
1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164697723
1'-(4-methylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260663
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166

Frequently Asked Questions

What is the IUPAC name of 1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one?
The IUPAC name of 1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one (CID 165421473) is 1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one.
What is the SMILES notation for 1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one?
The canonical SMILES for 1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one is Cc1nsc(N2CCCC3(CC2)CC(=O)c2ccccc2O3)n1.
What is the InChIKey of 1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one?
The InChIKey is SREBBAVIXYEXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-18-16(23-19-12)20-9-4-7-17(8-10-20)11-14(21)13-5-2-3-6-15(13)22-17/h2-3,5-6H,4,7-11H2,1H3.
What are the key properties of 1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one?
1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one has a molecular weight of 329.42 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methyl-1,2,4-thiadiazol-5-yl)spiro[3H-chromene-2,4'-azepane]-4-one is sourced from PubChem (CID 165421473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).