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

C19H19N3O3S — CID 92806286

IUPAC(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide
SMILESC[C@H](C(=O)NCc1nc2ccccc2s1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H19N3O3S/c1-11(22-18(24)12-6-2-3-7-13(12)19(22)25)17(23)20-10-16-21-14-8-4-5-9-15(14)26-16/h2-5,8-9,11-13H,6-7,10H2,1H3,(H,20,23)/t11-,12-,13+/m1/s1
InChIKeyBWMBTWWPGWJEGY-UPJWGTAASA-N
MW369.45 g/mol
LogP2.25
Rot. Bonds4

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

(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide (PubChem CID 92806286) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide
PubChem CID92806286
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide
SMILESC[C@H](C(=O)NCc1nc2ccccc2s1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H19N3O3S/c1-11(22-18(24)12-6-2-3-7-13(12)19(22)25)17(23)20-10-16-21-14-8-4-5-9-15(14)26-16/h2-5,8-9,11-13H,6-7,10H2,1H3,(H,20,23)/t11-,12-,13+/m1/s1
InChIKeyBWMBTWWPGWJEGY-UPJWGTAASA-N
XLogP2.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.25
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,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 6598861
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7815785
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 9452125
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 51207918
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78822432
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 92784201
N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide
CID 31848340
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
CID 11936647

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide (CID 92806286) is (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide is C[C@H](C(=O)NCc1nc2ccccc2s1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide?
The InChIKey is BWMBTWWPGWJEGY-UPJWGTAASA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11(22-18(24)12-6-2-3-7-13(12)19(22)25)17(23)20-10-16-21-14-8-4-5-9-15(14)26-16/h2-5,8-9,11-13H,6-7,10H2,1H3,(H,20,23)/t11-,12-,13+/m1/s1.
What are the key properties of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide?
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide has a molecular weight of 369.45 g/mol, XLogP of 2.25, 4 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]-N-(1,3-benzothiazol-2-ylmethyl)propanamide is sourced from PubChem (CID 92806286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).