2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione

C27H20N6O2S — CID 69187765

IUPAC2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(Cc1ccccc1)Nc1nnc(-c2cnc3cnccc3c2)s1
InChIInChI=1S/C27H20N6O2S/c34-25-21-8-4-5-9-22(21)26(35)33(25)16-20(12-17-6-2-1-3-7-17)30-27-32-31-24(36-27)19-13-18-10-11-28-15-23(18)29-14-19/h1-11,13-15,20H,12,16H2,(H,30,32)
InChIKeyRWLIZESTKZTJRB-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.47
Rot. Bonds7

About 2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione

2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione (PubChem CID 69187765) has the molecular formula C27H20N6O2S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione
PubChem CID69187765
Molecular FormulaC27H20N6O2S
Molecular Weight492.56 g/mol
Exact Mass492.14
IUPAC Name2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(Cc1ccccc1)Nc1nnc(-c2cnc3cnccc3c2)s1
InChIInChI=1S/C27H20N6O2S/c34-25-21-8-4-5-9-22(21)26(35)33(25)16-20(12-17-6-2-1-3-7-17)30-27-32-31-24(36-27)19-13-18-10-11-28-15-23(18)29-14-19/h1-11,13-15,20H,12,16H2,(H,30,32)
InChIKeyRWLIZESTKZTJRB-UHFFFAOYSA-N
XLogP4.47
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione (CID 69187765) is 2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(Cc1ccccc1)Nc1nnc(-c2cnc3cnccc3c2)s1.
What is the InChIKey of 2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione?
The InChIKey is RWLIZESTKZTJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O2S/c34-25-21-8-4-5-9-22(21)26(35)33(25)16-20(12-17-6-2-1-3-7-17)30-27-32-31-24(36-27)19-13-18-10-11-28-15-23(18)29-14-19/h1-11,13-15,20H,12,16H2,(H,30,32).
What are the key properties of 2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione?
2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione has a molecular weight of 492.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 69187765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).