2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione

C29H26N6O2S — CID 69231744

IUPAC2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione
SMILESCCCc1[nH]nc2ccc(-c3nnc(N[C@H](Cc4ccccc4)CN4C(=O)c5ccccc5C4=O)s3)cc12
InChIInChI=1S/C29H26N6O2S/c1-2-8-24-23-16-19(13-14-25(23)32-31-24)26-33-34-29(38-26)30-20(15-18-9-4-3-5-10-18)17-35-27(36)21-11-6-7-12-22(21)28(35)37/h3-7,9-14,16,20H,2,8,15,17H2,1H3,(H,30,34)(H,31,32)/t20-/m1/s1
InChIKeyBRNYSGFHZHWINT-HXUWFJFHSA-N
MW522.63 g/mol
LogP5.35
Rot. Bonds9

About 2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione

2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione (PubChem CID 69231744) has the molecular formula C29H26N6O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione
PubChem CID69231744
Molecular FormulaC29H26N6O2S
Molecular Weight522.63 g/mol
Exact Mass522.18
IUPAC Name2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione
SMILESCCCc1[nH]nc2ccc(-c3nnc(N[C@H](Cc4ccccc4)CN4C(=O)c5ccccc5C4=O)s3)cc12
InChIInChI=1S/C29H26N6O2S/c1-2-8-24-23-16-19(13-14-25(23)32-31-24)26-33-34-29(38-26)30-20(15-18-9-4-3-5-10-18)17-35-27(36)21-11-6-7-12-22(21)28(35)37/h3-7,9-14,16,20H,2,8,15,17H2,1H3,(H,30,34)(H,31,32)/t20-/m1/s1
InChIKeyBRNYSGFHZHWINT-HXUWFJFHSA-N
XLogP5.35
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.35
H-Bond Donors ≤ 52
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)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione (CID 69231744) is 2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione is CCCc1[nH]nc2ccc(-c3nnc(N[C@H](Cc4ccccc4)CN4C(=O)c5ccccc5C4=O)s3)cc12.
What is the InChIKey of 2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione?
The InChIKey is BRNYSGFHZHWINT-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-2-8-24-23-16-19(13-14-25(23)32-31-24)26-33-34-29(38-26)30-20(15-18-9-4-3-5-10-18)17-35-27(36)21-11-6-7-12-22(21)28(35)37/h3-7,9-14,16,20H,2,8,15,17H2,1H3,(H,30,34)(H,31,32)/t20-/m1/s1.
What are the key properties of 2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione?
2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione has a molecular weight of 522.63 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-phenyl-2-[[5-(3-propyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 69231744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).