N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C19H22N2O2S — CID 3822912

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CSC2c3ccccc3C(=O)N12
InChIInChI=1S/C19H22N2O2S/c22-17(20-11-10-13-6-2-1-3-7-13)16-12-24-19-15-9-5-4-8-14(15)18(23)21(16)19/h4-6,8-9,16,19H,1-3,7,10-12H2,(H,20,22)
InChIKeyCGUMVFFFHUDGGW-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.26
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 3822912) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID3822912
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CSC2c3ccccc3C(=O)N12
InChIInChI=1S/C19H22N2O2S/c22-17(20-11-10-13-6-2-1-3-7-13)16-12-24-19-15-9-5-4-8-14(15)18(23)21(16)19/h4-6,8-9,16,19H,1-3,7,10-12H2,(H,20,22)
InChIKeyCGUMVFFFHUDGGW-UHFFFAOYSA-N
XLogP3.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7092993
(3R,9bR)-N-(3-methylbutyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7734774
5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3765433
5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3531897
(3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7174922
(3R,9bR)-N-[(2-chlorophenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7732441
(3R,9bR)-N-(furan-2-ylmethyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7174917
(3R)-N-(furan-2-ylmethyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 665466
(3R,9bS)-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40916144
(3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 41074138
(3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7741007
(3R,9bS)-N-[(2R)-butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7735025

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 3822912) is N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is O=C(NCCC1=CCCCC1)C1CSC2c3ccccc3C(=O)N12.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is CGUMVFFFHUDGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-17(20-11-10-13-6-2-1-3-7-13)16-12-24-19-15-9-5-4-8-14(15)18(23)21(16)19/h4-6,8-9,16,19H,1-3,7,10-12H2,(H,20,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 3822912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).