2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione

C28H21N5O2S — CID 69187127

IUPAC2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H](Cc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C28H21N5O2S/c34-26-23-8-4-5-9-24(23)27(35)33(26)17-22(14-18-6-2-1-3-7-18)30-28-32-31-25(36-28)20-10-11-21-16-29-13-12-19(21)15-20/h1-13,15-16,22H,14,17H2,(H,30,32)/t22-/m1/s1
InChIKeyXJMLFOZMVOXQSY-JOCHJYFZSA-N
MW491.58 g/mol
LogP5.07
Rot. Bonds7

About 2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione

2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione (PubChem CID 69187127) has the molecular formula C28H21N5O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is 2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione
PubChem CID69187127
Molecular FormulaC28H21N5O2S
Molecular Weight491.58 g/mol
Exact Mass491.14
IUPAC Name2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H](Cc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C28H21N5O2S/c34-26-23-8-4-5-9-24(23)27(35)33(26)17-22(14-18-6-2-1-3-7-18)30-28-32-31-25(36-28)20-10-11-21-16-29-13-12-19(21)15-20/h1-13,15-16,22H,14,17H2,(H,30,32)/t22-/m1/s1
InChIKeyXJMLFOZMVOXQSY-JOCHJYFZSA-N
XLogP5.07
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione (CID 69187127) is 2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@@H](Cc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1.
What is the InChIKey of 2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione?
The InChIKey is XJMLFOZMVOXQSY-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H21N5O2S/c34-26-23-8-4-5-9-24(23)27(35)33(26)17-22(14-18-6-2-1-3-7-18)30-28-32-31-25(36-28)20-10-11-21-16-29-13-12-19(21)15-20/h1-13,15-16,22H,14,17H2,(H,30,32)/t22-/m1/s1.
What are the key properties of 2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione?
2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione has a molecular weight of 491.58 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-phenylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 69187127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).