(3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C18H24N3O3S+ — CID 7174922

IUPAC(3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C18H23N3O3S/c22-16(19-6-3-7-20-8-10-24-11-9-20)15-12-25-18-14-5-2-1-4-13(14)17(23)21(15)18/h1-2,4-5,15,18H,3,6-12H2,(H,19,22)/p+1/t15-,18+/m0/s1
InChIKeyMPJHLKDFKXDZBY-MAUKXSAKSA-O
MW362.48 g/mol
LogP-0.32
Rot. Bonds5

About (3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 7174922) has the molecular formula C18H24N3O3S+ and a molecular weight of 362.48 g/mol. Its IUPAC name is (3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID7174922
Molecular FormulaC18H24N3O3S+
Molecular Weight362.48 g/mol
Exact Mass362.15
IUPAC Name(3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C18H23N3O3S/c22-16(19-6-3-7-20-8-10-24-11-9-20)15-12-25-18-14-5-2-1-4-13(14)17(23)21(15)18/h1-2,4-5,15,18H,3,6-12H2,(H,19,22)/p+1/t15-,18+/m0/s1
InChIKeyMPJHLKDFKXDZBY-MAUKXSAKSA-O
XLogP-0.32
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Related Compounds

(3R,9bR)-N-(3-methylbutyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7734774
(3R,9bS)-N-morpholin-4-yl-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 6578144
N-benzyl-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3810123
5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3531897
(3R,9bR)-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7174786
(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
N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3822912
(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-[(2-chlorophenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7732441
(3R,9bS)-5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7720982
5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3765433

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (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) is (3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is O=C(NCCC[NH+]1CCOCC1)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21.
What is the InChIKey of (3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is MPJHLKDFKXDZBY-MAUKXSAKSA-O. The full InChI is InChI=1S/C18H23N3O3S/c22-16(19-6-3-7-20-8-10-24-11-9-20)15-12-25-18-14-5-2-1-4-13(14)17(23)21(15)18/h1-2,4-5,15,18H,3,6-12H2,(H,19,22)/p+1/t15-,18+/m0/s1.
What are the key properties of (3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 362.48 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 7174922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).