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

C21H29N3O4S — CID 4907204

IUPACN-[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
SMILESCOCCNC(=O)C(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(C)C
InChIInChI=1S/C21H29N3O4S/c1-12(2)15(17(25)22-10-11-28-5)23-18(26)16-21(3,4)29-20-14-9-7-6-8-13(14)19(27)24(16)20/h6-9,12,15-16,20H,10-11H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyNPDOQLKJBNUOPM-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.94
Rot. Bonds7

About 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

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 (PubChem CID 4907204) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID4907204
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameN-[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
SMILESCOCCNC(=O)C(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(C)C
InChIInChI=1S/C21H29N3O4S/c1-12(2)15(17(25)22-10-11-28-5)23-18(26)16-21(3,4)29-20-14-9-7-6-8-13(14)19(27)24(16)20/h6-9,12,15-16,20H,10-11H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyNPDOQLKJBNUOPM-UHFFFAOYSA-N
XLogP1.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,9bS)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853384
(3R,9bR)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853490
(2S,3R)-2-[[(2S)-2-[[(3S,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 163075405
(3S,9bS)-2,2-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]butan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 163082651
(2S)-2-[[(2S,3S)-2-[[(3S,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 124861372
(2S,3R)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoic acid
CID 7094693
(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
(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid
CID 7094043
(3R)-N-[(2S,3R)-1-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 56951774
(2R,3R)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoate
CID 7094861
(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853463
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7092723

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=O)C(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is NPDOQLKJBNUOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-12(2)15(17(25)22-10-11-28-5)23-18(26)16-21(3,4)29-20-14-9-7-6-8-13(14)19(27)24(16)20/h6-9,12,15-16,20H,10-11H2,1-5H3,(H,22,25)(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 419.55 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4907204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).