6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C22H24N2O3S — CID 119175596

IUPAC6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)C1CC=CCC1c1nc3ccccc3s1)CC2
InChIInChI=1S/C22H24N2O3S/c25-20(24-11-9-22(10-12-24)13-16(22)21(26)27)15-6-2-1-5-14(15)19-23-17-7-3-4-8-18(17)28-19/h1-4,7-8,14-16H,5-6,9-13H2,(H,26,27)
InChIKeyRQSNFYJLNCWPFQ-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.06
Rot. Bonds3

About 6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175596) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175596
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)C1CC=CCC1c1nc3ccccc3s1)CC2
InChIInChI=1S/C22H24N2O3S/c25-20(24-11-9-22(10-12-24)13-16(22)21(26)27)15-6-2-1-5-14(15)19-23-17-7-3-4-8-18(17)28-19/h1-4,7-8,14-16H,5-6,9-13H2,(H,26,27)
InChIKeyRQSNFYJLNCWPFQ-UHFFFAOYSA-N
XLogP4.06
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone
CID 86839907
[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 124828914
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 47023195
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(2-methylmorpholin-4-yl)methanone
CID 56811126
4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one
CID 94097312
2-[4-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 60554429
[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone
CID 119484424
[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride
CID 119484423
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 47023194
6-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclohex-3-ene-1-carboxamide
CID 71849718
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 55565946
6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide
CID 55537092

Frequently Asked Questions

What is the IUPAC name of 6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175596) is 6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)C1CC=CCC1c1nc3ccccc3s1)CC2.
What is the InChIKey of 6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is RQSNFYJLNCWPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c25-20(24-11-9-22(10-12-24)13-16(22)21(26)27)15-6-2-1-5-14(15)19-23-17-7-3-4-8-18(17)28-19/h1-4,7-8,14-16H,5-6,9-13H2,(H,26,27).
What are the key properties of 6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 396.51 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).