N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C23H26N2O4S — CID 3721389

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2N3C(=O)c4ccccc4C3SC2(C)C)cc1OC
InChIInChI=1S/C23H26N2O4S/c1-23(2)19(25-21(27)15-7-5-6-8-16(15)22(25)30-23)20(26)24-12-11-14-9-10-17(28-3)18(13-14)29-4/h5-10,13,19,22H,11-12H2,1-4H3,(H,24,26)
InChIKeyWHXQDEDJMXDVBL-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.41
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 3721389) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID3721389
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2N3C(=O)c4ccccc4C3SC2(C)C)cc1OC
InChIInChI=1S/C23H26N2O4S/c1-23(2)19(25-21(27)15-7-5-6-8-16(15)22(25)30-23)20(26)24-12-11-14-9-10-17(28-3)18(13-14)29-4/h5-10,13,19,22H,11-12H2,1-4H3,(H,24,26)
InChIKeyWHXQDEDJMXDVBL-UHFFFAOYSA-N
XLogP3.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3826455
(3R,9bS)-N-[(2S,3S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 95374240
6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2-phenylethyl)-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3405957
2,2-dimethyl-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4588285
(3R,9bR)-N-[(4-chlorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7722937
(3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7722615
2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3814050
N-[1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4907204
(3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 2013184
(3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 124879966
(3R,9bS)-N-[(2S,3R)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40826429
(3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7092993

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 3721389) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is COc1ccc(CCNC(=O)C2N3C(=O)c4ccccc4C3SC2(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is WHXQDEDJMXDVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-23(2)19(25-21(27)15-7-5-6-8-16(15)22(25)30-23)20(26)24-12-11-14-9-10-17(28-3)18(13-14)29-4/h5-10,13,19,22H,11-12H2,1-4H3,(H,24,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 3721389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).