2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide

C25H23N3O3S — CID 2491302

IUPAC2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1N(C(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C25H23N3O3S/c1-15-8-7-9-16(2)22(15)28(25-26-19-12-5-6-13-20(19)32-25)21(29)14-27-23(30)17-10-3-4-11-18(17)24(27)31/h3-9,12-13,17-18H,10-11,14H2,1-2H3/t17-,18+
InChIKeyHQIVADZLMNZRML-HDICACEKSA-N
MW445.54 g/mol
LogP4.53
Rot. Bonds4

About 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide (PubChem CID 2491302) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide
PubChem CID2491302
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1N(C(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C25H23N3O3S/c1-15-8-7-9-16(2)22(15)28(25-26-19-12-5-6-13-20(19)32-25)21(29)14-27-23(30)17-10-3-4-11-18(17)24(27)31/h3-9,12-13,17-18H,10-11,14H2,1-2H3/t17-,18+
InChIKeyHQIVADZLMNZRML-HDICACEKSA-N
XLogP4.53
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
CID 51333313
N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)propanamide
CID 2102319
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55333382
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-phenylacetamide
CID 7952272
2-[(2,6-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3114410
2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952680
2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952683
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55883158
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 18089616
N-(1,3-benzothiazol-2-yl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 34252201
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 55462709
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide
CID 55333597

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide (CID 2491302) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1N(C(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1nc2ccccc2s1.
What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is HQIVADZLMNZRML-HDICACEKSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-15-8-7-9-16(2)22(15)28(25-26-19-12-5-6-13-20(19)32-25)21(29)14-27-23(30)17-10-3-4-11-18(17)24(27)31/h3-9,12-13,17-18H,10-11,14H2,1-2H3/t17-,18+.
What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide?
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 445.54 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 2491302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).