(3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide

C19H19N3O3S — CID 124827707

IUPAC(3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide
SMILESC[C@@H]1C=C[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@H]1C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C19H19N3O3S/c1-10-7-8-11-16(19(25)22(2)18(11)24)15(10)17(23)20-9-14-21-12-5-3-4-6-13(12)26-14/h3-8,10-11,15-16H,9H2,1-2H3,(H,20,23)/t10-,11+,15+,16+/m1/s1
InChIKeySRMHUPMFIQBFRA-OVTCNUJSSA-N
MW369.45 g/mol
LogP1.97
Rot. Bonds3

About (3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide

(3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide (PubChem CID 124827707) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide
PubChem CID124827707
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide
SMILESC[C@@H]1C=C[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@H]1C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C19H19N3O3S/c1-10-7-8-11-16(19(25)22(2)18(11)24)15(10)17(23)20-9-14-21-12-5-3-4-6-13(12)26-14/h3-8,10-11,15-16H,9H2,1-2H3,(H,20,23)/t10-,11+,15+,16+/m1/s1
InChIKeySRMHUPMFIQBFRA-OVTCNUJSSA-N
XLogP1.97
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-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

(3aS,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide
CID 124827706
2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54867516
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013892
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78778260
N-(1,3-benzothiazol-2-ylmethyl)-4-(methylamino)oxolane-3-carboxamide
CID 66266629
tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 38284389
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide
CID 86817053
N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide
CID 31848340
(2R)-N-(1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxamide
CID 103808102

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide?
The IUPAC name of (3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide (CID 124827707) is (3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide.
What is the SMILES notation for (3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide?
The canonical SMILES for (3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide is C[C@@H]1C=C[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@H]1C(=O)NCc1nc2ccccc2s1.
What is the InChIKey of (3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide?
The InChIKey is SRMHUPMFIQBFRA-OVTCNUJSSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-10-7-8-11-16(19(25)22(2)18(11)24)15(10)17(23)20-9-14-21-12-5-3-4-6-13(12)26-14/h3-8,10-11,15-16H,9H2,1-2H3,(H,20,23)/t10-,11+,15+,16+/m1/s1.
What are the key properties of (3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide?
(3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,7aS)-N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxamide is sourced from PubChem (CID 124827707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).