(3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C17H22N2O4S — CID 7093026

IUPAC(3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@@H]1CS[C@@H]2c3ccc(OC)c(OC)c3C(=O)N21
InChIInChI=1S/C17H22N2O4S/c1-5-9(2)18-15(20)11-8-24-17-10-6-7-12(22-3)14(23-4)13(10)16(21)19(11)17/h6-7,9,11,17H,5,8H2,1-4H3,(H,18,20)/t9-,11+,17-/m1/s1
InChIKeyMDFGDESDVKWBNI-MIHTYCSTSA-N
MW350.44 g/mol
LogP2.19
Rot. Bonds5

About (3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 7093026) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID7093026
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@@H]1CS[C@@H]2c3ccc(OC)c(OC)c3C(=O)N21
InChIInChI=1S/C17H22N2O4S/c1-5-9(2)18-15(20)11-8-24-17-10-6-7-12(22-3)14(23-4)13(10)16(21)19(11)17/h6-7,9,11,17H,5,8H2,1-4H3,(H,18,20)/t9-,11+,17-/m1/s1
InChIKeyMDFGDESDVKWBNI-MIHTYCSTSA-N
XLogP2.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Related Compounds

(3R,9bS)-N-[(2S)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093025
6,7-dimethoxy-N-(3-methylbutyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3442105
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 828542
6,7-dimethoxy-5-oxo-N-pentyl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 5130192
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 6948167
(3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7091880
(3R,9bR)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7002561
(3R,9bS)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7002560
6,7-dimethoxy-3-(4-methylpiperazine-1-carbonyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindol-5-one
CID 3850968
(3R,9bS)-N-[(2R)-butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7735025
N-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4254741
(3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40884514

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 7093026) is (3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CC[C@@H](C)NC(=O)[C@@H]1CS[C@@H]2c3ccc(OC)c(OC)c3C(=O)N21.
What is the InChIKey of (3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is MDFGDESDVKWBNI-MIHTYCSTSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-5-9(2)18-15(20)11-8-24-17-10-6-7-12(22-3)14(23-4)13(10)16(21)19(11)17/h6-7,9,11,17H,5,8H2,1-4H3,(H,18,20)/t9-,11+,17-/m1/s1.
What are the key properties of (3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 7093026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).