3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide

C20H21N3O3S — CID 7926944

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cc(C)c2nc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)sc2c1
InChIInChI=1S/C20H21N3O3S/c1-11-9-12(2)17-15(10-11)27-20(22-17)21-16(24)7-8-23-18(25)13-5-3-4-6-14(13)19(23)26/h3-4,9-10,13-14H,5-8H2,1-2H3,(H,21,22,24)/t13-,14-/m0/s1
InChIKeyVKYBGSUUWHUYHV-KBPBESRZSA-N
MW383.47 g/mol
LogP3.19
Rot. Bonds4

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

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 7926944) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID7926944
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cc(C)c2nc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)sc2c1
InChIInChI=1S/C20H21N3O3S/c1-11-9-12(2)17-15(10-11)27-20(22-17)21-16(24)7-8-23-18(25)13-5-3-4-6-14(13)19(23)26/h3-4,9-10,13-14H,5-8H2,1-2H3,(H,21,22,24)/t13-,14-/m0/s1
InChIKeyVKYBGSUUWHUYHV-KBPBESRZSA-N
XLogP3.19
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.19
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'}

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6462954
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 7733374
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)propanamide
CID 8815572
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 35591150
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide
CID 7987430
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3470440
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 92633613
methyl N-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 47299822
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)butanamide
CID 8817000
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 31509146
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7544939
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2119714

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide (CID 7926944) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide is Cc1cc(C)c2nc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)sc2c1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is VKYBGSUUWHUYHV-KBPBESRZSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-11-9-12(2)17-15(10-11)27-20(22-17)21-16(24)7-8-23-18(25)13-5-3-4-6-14(13)19(23)26/h3-4,9-10,13-14H,5-8H2,1-2H3,(H,21,22,24)/t13-,14-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 383.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 7926944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).