(3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C21H22N2O4S — CID 7091880

IUPAC(3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)N1[C@@H]2SC[C@H]1C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C21H22N2O4S/c1-12-4-6-13(7-5-12)10-22-19(24)15-11-28-21-14-8-9-16(26-2)18(27-3)17(14)20(25)23(15)21/h4-9,15,21H,10-11H2,1-3H3,(H,22,24)/t15-,21+/m0/s1
InChIKeyVMRLABMFDMXMSN-YCRPNKLZSA-N
MW398.48 g/mol
LogP2.90
Rot. Bonds5

About (3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 7091880) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID7091880
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)N1[C@@H]2SC[C@H]1C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C21H22N2O4S/c1-12-4-6-13(7-5-12)10-22-19(24)15-11-28-21-14-8-9-16(26-2)18(27-3)17(14)20(25)23(15)21/h4-9,15,21H,10-11H2,1-3H3,(H,22,24)/t15-,21+/m0/s1
InChIKeyVMRLABMFDMXMSN-YCRPNKLZSA-N
XLogP2.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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,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
(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
6,7-dimethoxy-N-(3-methylbutyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3442105
(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
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 828542
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 6948167
(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
(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-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 91823068
(3R,9bS)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40884463
N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3719486

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (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) is (3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC[C@H]1C(=O)NCc1ccc(C)cc1.
What is the InChIKey of (3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is VMRLABMFDMXMSN-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-12-4-6-13(7-5-12)10-22-19(24)15-11-28-21-14-8-9-16(26-2)18(27-3)17(14)20(25)23(15)21/h4-9,15,21H,10-11H2,1-3H3,(H,22,24)/t15-,21+/m0/s1.
What are the key properties of (3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 7091880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).