(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide

C19H21N3O2S — CID 98787034

IUPAC(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C1NCCC[C@@H]1NC(=O)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H21N3O2S/c23-17(21-15-9-5-11-20-18(15)24)12-6-1-2-7-13(12)19-22-14-8-3-4-10-16(14)25-19/h1-4,8,10,12-13,15H,5-7,9,11H2,(H,20,24)(H,21,23)/t12-,13-,15-/m0/s1
InChIKeyWVZFCFOQGOGIPQ-YDHLFZDLSA-N
MW355.46 g/mol
LogP2.74
Rot. Bonds3

About (1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide

(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 98787034) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide
PubChem CID98787034
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C1NCCC[C@@H]1NC(=O)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H21N3O2S/c23-17(21-15-9-5-11-20-18(15)24)12-6-1-2-7-13(12)19-22-14-8-3-4-10-16(14)25-19/h1-4,8,10,12-13,15H,5-7,9,11H2,(H,20,24)(H,21,23)/t12-,13-,15-/m0/s1
InChIKeyWVZFCFOQGOGIPQ-YDHLFZDLSA-N
XLogP2.74
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
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)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934202
(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934200
6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
CID 75460732
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
CID 95934584
6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide
CID 55537092
N-(2-amino-2-methylpropyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119627156
N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide
CID 55565632
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)-N-[(4-hydroxypyrrolidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide;dihydrochloride
CID 120947840
N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119528072
6-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclohex-3-ene-1-carboxamide
CID 71849718

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide (CID 98787034) is (1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide is O=C1NCCC[C@@H]1NC(=O)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of (1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is WVZFCFOQGOGIPQ-YDHLFZDLSA-N. The full InChI is InChI=1S/C19H21N3O2S/c23-17(21-15-9-5-11-20-18(15)24)12-6-1-2-7-13(12)19-22-14-8-3-4-10-16(14)25-19/h1-4,8,10,12-13,15H,5-7,9,11H2,(H,20,24)(H,21,23)/t12-,13-,15-/m0/s1.
What are the key properties of (1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide?
(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[(3S)-2-oxopiperidin-3-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 98787034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).