[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone

C19H22N2OS2 — CID 86839907

IUPAC[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C(C1CC=CCC1c1nc2ccccc2s1)N1CCCSCC1
InChIInChI=1S/C19H22N2OS2/c22-19(21-10-5-12-23-13-11-21)15-7-2-1-6-14(15)18-20-16-8-3-4-9-17(16)24-18/h1-4,8-9,14-15H,5-7,10-13H2
InChIKeyDANFZNYPNKUXAG-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.31
Rot. Bonds2

About [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone

[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 86839907) has the molecular formula C19H22N2OS2 and a molecular weight of 358.53 g/mol. Its IUPAC name is [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone
PubChem CID86839907
Molecular FormulaC19H22N2OS2
Molecular Weight358.53 g/mol
Exact Mass358.12
IUPAC Name[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C(C1CC=CCC1c1nc2ccccc2s1)N1CCCSCC1
InChIInChI=1S/C19H22N2OS2/c22-19(21-10-5-12-23-13-11-21)15-7-2-1-6-14(15)18-20-16-8-3-4-9-17(16)24-18/h1-4,8-9,14-15H,5-7,10-13H2
InChIKeyDANFZNYPNKUXAG-UHFFFAOYSA-N
XLogP4.31
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone with MolForge

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Related Compounds

2-[4-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 60554429
6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175596
[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 124828914
4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one
CID 94097312
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 47023195
[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone
CID 119484424
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(2-methylmorpholin-4-yl)methanone
CID 56811126
[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
[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride
CID 119484423
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-morpholin-4-ylmethanone
CID 47007759
[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

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone (CID 86839907) is [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone is O=C(C1CC=CCC1c1nc2ccccc2s1)N1CCCSCC1.
What is the InChIKey of [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is DANFZNYPNKUXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS2/c22-19(21-10-5-12-23-13-11-21)15-7-2-1-6-14(15)18-20-16-8-3-4-9-17(16)24-18/h1-4,8-9,14-15H,5-7,10-13H2.
What are the key properties of [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone?
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 358.53 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 86839907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).