3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

C23H29N3O3S — CID 35770652

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCCCCN(C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1nc2ccc(C)cc2s1
InChIInChI=1S/C23H29N3O3S/c1-3-4-12-25(23-24-18-10-9-15(2)14-19(18)30-23)20(27)11-13-26-21(28)16-7-5-6-8-17(16)22(26)29/h9-10,14,16-17H,3-8,11-13H2,1-2H3/t16-,17+
InChIKeyCOEMDNVTYYSCQA-CALCHBBNSA-N
MW427.57 g/mol
LogP4.30
Rot. Bonds7

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 35770652) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID35770652
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCCCCN(C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1nc2ccc(C)cc2s1
InChIInChI=1S/C23H29N3O3S/c1-3-4-12-25(23-24-18-10-9-15(2)14-19(18)30-23)20(27)11-13-26-21(28)16-7-5-6-8-17(16)22(26)29/h9-10,14,16-17H,3-8,11-13H2,1-2H3/t16-,17+
InChIKeyCOEMDNVTYYSCQA-CALCHBBNSA-N
XLogP4.30
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide
CID 98388283
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 42906762
[4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 39910810
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 16808242
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927575
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 34191636
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44935099
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44931643
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511183
2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715450
2-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29070481
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2694590

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 35770652) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is CCCCN(C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1nc2ccc(C)cc2s1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is COEMDNVTYYSCQA-CALCHBBNSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-3-4-12-25(23-24-18-10-9-15(2)14-19(18)30-23)20(27)11-13-26-21(28)16-7-5-6-8-17(16)22(26)29/h9-10,14,16-17H,3-8,11-13H2,1-2H3/t16-,17+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 427.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 35770652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).