3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H32N4O3S — CID 138577710

IUPAC3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc2sc(-c3ccc(CN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2c1
InChIInChI=1S/C33H32N4O3S/c1-20-2-10-29-27(16-20)34-32(41-29)23-5-3-21(4-6-23)18-36-14-12-22(13-15-36)24-7-8-26-25(17-24)19-37(33(26)40)28-9-11-30(38)35-31(28)39/h2-8,10,16-17,22,28H,9,11-15,18-19H2,1H3,(H,35,38,39)
InChIKeyXVKQWHLQMJBGOS-UHFFFAOYSA-N
MW564.71 g/mol
LogP5.41
Rot. Bonds5

About 3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 138577710) has the molecular formula C33H32N4O3S and a molecular weight of 564.71 g/mol. Its IUPAC name is 3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID138577710
Molecular FormulaC33H32N4O3S
Molecular Weight564.71 g/mol
Exact Mass564.22
IUPAC Name3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc2sc(-c3ccc(CN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2c1
InChIInChI=1S/C33H32N4O3S/c1-20-2-10-29-27(16-20)34-32(41-29)23-5-3-21(4-6-23)18-36-14-12-22(13-15-36)24-7-8-26-25(17-24)19-37(33(26)40)28-9-11-30(38)35-31(28)39/h2-8,10,16-17,22,28H,9,11-15,18-19H2,1H3,(H,35,38,39)
InChIKeyXVKQWHLQMJBGOS-UHFFFAOYSA-N
XLogP5.41
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 138577710) is 3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc2sc(-c3ccc(CN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2c1.
What is the InChIKey of 3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XVKQWHLQMJBGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3S/c1-20-2-10-29-27(16-20)34-32(41-29)23-5-3-21(4-6-23)18-36-14-12-22(13-15-36)24-7-8-26-25(17-24)19-37(33(26)40)28-9-11-30(38)35-31(28)39/h2-8,10,16-17,22,28H,9,11-15,18-19H2,1H3,(H,35,38,39).
What are the key properties of 3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 564.71 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 138577710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).