(3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C24H27N3O3S — CID 96539798

IUPAC(3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C[C@H](C(=O)N1CC(c2nc3ccccc3s2)C1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C24H27N3O3S/c1-14(2)11-19(27-22(28)16-7-3-4-8-17(16)23(27)29)24(30)26-12-15(13-26)21-25-18-9-5-6-10-20(18)31-21/h3-6,9-10,14-17,19H,7-8,11-13H2,1-2H3/t16-,17-,19+/m0/s1
InChIKeyZYMNYBJCQFRJBT-JENIJYKNSA-N
MW437.57 g/mol
LogP3.59
Rot. Bonds5

About (3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 96539798) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID96539798
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C[C@H](C(=O)N1CC(c2nc3ccccc3s2)C1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C24H27N3O3S/c1-14(2)11-19(27-22(28)16-7-3-4-8-17(16)23(27)29)24(30)26-12-15(13-26)21-25-18-9-5-6-10-20(18)31-21/h3-6,9-10,14-17,19H,7-8,11-13H2,1-2H3/t16-,17-,19+/m0/s1
InChIKeyZYMNYBJCQFRJBT-JENIJYKNSA-N
XLogP3.59
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.59
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

2-[4-methyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46561977
(3aR,7aS)-2-[(2R)-4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98511878
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide
CID 92806286
2-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 55441933
2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42992673
2-[(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232592
2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232599
(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
(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-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46654824
2-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46570587
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 96539798) is (3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)C[C@H](C(=O)N1CC(c2nc3ccccc3s2)C1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZYMNYBJCQFRJBT-JENIJYKNSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-14(2)11-19(27-22(28)16-7-3-4-8-17(16)23(27)29)24(30)26-12-15(13-26)21-25-18-9-5-6-10-20(18)31-21/h3-6,9-10,14-17,19H,7-8,11-13H2,1-2H3/t16-,17-,19+/m0/s1.
What are the key properties of (3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 437.57 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(2R)-1-[3-(1,3-benzothiazol-2-yl)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 96539798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).