2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione

C28H20FN5O2S — CID 69212288

IUPAC2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](Cc1ccc(F)cc1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C28H20FN5O2S/c29-21-9-5-17(6-10-21)13-22(16-34-26(35)23-3-1-2-4-24(23)27(34)36)31-28-33-32-25(37-28)19-7-8-20-15-30-12-11-18(20)14-19/h1-12,14-15,22H,13,16H2,(H,31,33)/t22-/m0/s1
InChIKeyJOCRMIRTNUPIQQ-QFIPXVFZSA-N
MW509.57 g/mol
LogP5.21
Rot. Bonds7

About 2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione

2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione (PubChem CID 69212288) has the molecular formula C28H20FN5O2S and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione
PubChem CID69212288
Molecular FormulaC28H20FN5O2S
Molecular Weight509.57 g/mol
Exact Mass509.13
IUPAC Name2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](Cc1ccc(F)cc1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C28H20FN5O2S/c29-21-9-5-17(6-10-21)13-22(16-34-26(35)23-3-1-2-4-24(23)27(34)36)31-28-33-32-25(37-28)19-7-8-20-15-30-12-11-18(20)14-19/h1-12,14-15,22H,13,16H2,(H,31,33)/t22-/m0/s1
InChIKeyJOCRMIRTNUPIQQ-QFIPXVFZSA-N
XLogP5.21
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.21
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-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione (CID 69212288) is 2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H](Cc1ccc(F)cc1)Nc1nnc(-c2ccc3cnccc3c2)s1.
What is the InChIKey of 2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione?
The InChIKey is JOCRMIRTNUPIQQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H20FN5O2S/c29-21-9-5-17(6-10-21)13-22(16-34-26(35)23-3-1-2-4-24(23)27(34)36)31-28-33-32-25(37-28)19-7-8-20-15-30-12-11-18(20)14-19/h1-12,14-15,22H,13,16H2,(H,31,33)/t22-/m0/s1.
What are the key properties of 2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione?
2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione has a molecular weight of 509.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(4-fluorophenyl)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 69212288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).