(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide

C22H25N3O3S — CID 51609842

IUPAC(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide
SMILESCc1cccc2sc(NC(=O)[C@@H](CC(C)C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)nc12
InChIInChI=1S/C22H25N3O3S/c1-12(2)11-16(25-20(27)14-8-4-5-9-15(14)21(25)28)19(26)24-22-23-18-13(3)7-6-10-17(18)29-22/h4-7,10,12,14-16H,8-9,11H2,1-3H3,(H,23,24,26)/t14-,15+,16-/m1/s1
InChIKeyYULIWWLCQUWZCU-OWCLPIDISA-N
MW411.53 g/mol
LogP3.91
Rot. Bonds5

About (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide

(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 51609842) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide
PubChem CID51609842
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide
SMILESCc1cccc2sc(NC(=O)[C@@H](CC(C)C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)nc12
InChIInChI=1S/C22H25N3O3S/c1-12(2)11-16(25-20(27)14-8-4-5-9-15(14)21(25)28)19(26)24-22-23-18-13(3)7-6-10-17(18)29-22/h4-7,10,12,14-16H,8-9,11H2,1-3H3,(H,23,24,26)/t14-,15+,16-/m1/s1
InChIKeyYULIWWLCQUWZCU-OWCLPIDISA-N
XLogP3.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.91
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

(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
CID 51513658
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pentanamide
CID 46699328
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 43020436
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pentanamide
CID 51480143
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 78788562
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-pyridin-4-ylpentanamide
CID 30388323
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-pyridin-2-ylpentanamide
CID 46651712
N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
CID 24649907
N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
CID 112760674
(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119266077
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide
CID 46796627
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(3-methylbutan-2-yl)pentanamide
CID 51154017

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide (CID 51609842) is (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide is Cc1cccc2sc(NC(=O)[C@@H](CC(C)C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)nc12.
What is the InChIKey of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is YULIWWLCQUWZCU-OWCLPIDISA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-12(2)11-16(25-20(27)14-8-4-5-9-15(14)21(25)28)19(26)24-22-23-18-13(3)7-6-10-17(18)29-22/h4-7,10,12,14-16H,8-9,11H2,1-3H3,(H,23,24,26)/t14-,15+,16-/m1/s1.
What are the key properties of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide?
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 411.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 51609842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).