(3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H26N4O3S — CID 40891172

IUPAC(3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H26N4O3S/c28-21(9-10-27-22(29)16-5-1-2-6-17(16)23(27)30)26-13-11-25(12-14-26)15-20-24-18-7-3-4-8-19(18)31-20/h1-4,7-8,16-17H,5-6,9-15H2/t16-,17-/m1/s1
InChIKeyWLQAEFZINLYZBB-IAGOWNOFSA-N
MW438.55 g/mol
LogP2.28
Rot. Bonds5

About (3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 40891172) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID40891172
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H26N4O3S/c28-21(9-10-27-22(29)16-5-1-2-6-17(16)23(27)30)26-13-11-25(12-14-26)15-20-24-18-7-3-4-8-19(18)31-20/h1-4,7-8,16-17H,5-6,9-15H2/t16-,17-/m1/s1
InChIKeyWLQAEFZINLYZBB-IAGOWNOFSA-N
XLogP2.28
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 9225905
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225895
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 9239011
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51290076
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9237667
(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92543665
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 8732892

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 40891172) is (3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of (3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WLQAEFZINLYZBB-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-21(9-10-27-22(29)16-5-1-2-6-17(16)23(27)30)26-13-11-25(12-14-26)15-20-24-18-7-3-4-8-19(18)31-20/h1-4,7-8,16-17H,5-6,9-15H2/t16-,17-/m1/s1.
What are the key properties of (3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 438.55 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 40891172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).