4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one

C18H19N3O2S — CID 94097312

IUPAC4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)[C@@H]2CC=CC[C@@H]2c2nc3ccccc3s2)CCN1
InChIInChI=1S/C18H19N3O2S/c22-16-11-21(10-9-19-16)18(23)13-6-2-1-5-12(13)17-20-14-7-3-4-8-15(14)24-17/h1-4,7-8,12-13H,5-6,9-11H2,(H,19,22)/t12-,13+/m0/s1
InChIKeyAWOGKLZZEZHQER-QWHCGFSZSA-N
MW341.44 g/mol
LogP2.30
Rot. Bonds2

About 4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one

4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one (PubChem CID 94097312) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one
PubChem CID94097312
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)[C@@H]2CC=CC[C@@H]2c2nc3ccccc3s2)CCN1
InChIInChI=1S/C18H19N3O2S/c22-16-11-21(10-9-19-16)18(23)13-6-2-1-5-12(13)17-20-14-7-3-4-8-15(14)24-17/h1-4,7-8,12-13H,5-6,9-11H2,(H,19,22)/t12-,13+/m0/s1
InChIKeyAWOGKLZZEZHQER-QWHCGFSZSA-N
XLogP2.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
[(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]-(1,4-thiazepan-4-yl)methanone
CID 86839907
[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-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175596
[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride
CID 119484423
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-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide
CID 98787034
6-(3-oxopiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 16774433

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one?
The IUPAC name of 4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one (CID 94097312) is 4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one is O=C1CN(C(=O)[C@@H]2CC=CC[C@@H]2c2nc3ccccc3s2)CCN1.
What is the InChIKey of 4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one?
The InChIKey is AWOGKLZZEZHQER-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-16-11-21(10-9-19-16)18(23)13-6-2-1-5-12(13)17-20-14-7-3-4-8-15(14)24-17/h1-4,7-8,12-13H,5-6,9-11H2,(H,19,22)/t12-,13+/m0/s1.
What are the key properties of 4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one?
4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one has a molecular weight of 341.44 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 94097312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).