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

C29H20F3N5O2S — CID 69233526

IUPAC2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](Cc1cccc(C(F)(F)F)c1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C29H20F3N5O2S/c30-29(31,32)21-5-3-4-17(12-21)13-22(16-37-26(38)23-6-1-2-7-24(23)27(37)39)34-28-36-35-25(40-28)19-8-9-20-15-33-11-10-18(20)14-19/h1-12,14-15,22H,13,16H2,(H,34,36)/t22-/m0/s1
InChIKeyYQONLXLYXWFHGK-QFIPXVFZSA-N
MW559.57 g/mol
LogP6.09
Rot. Bonds7

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

2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione (PubChem CID 69233526) has the molecular formula C29H20F3N5O2S and a molecular weight of 559.57 g/mol. Its IUPAC name is 2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione
PubChem CID69233526
Molecular FormulaC29H20F3N5O2S
Molecular Weight559.57 g/mol
Exact Mass559.13
IUPAC Name2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](Cc1cccc(C(F)(F)F)c1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C29H20F3N5O2S/c30-29(31,32)21-5-3-4-17(12-21)13-22(16-37-26(38)23-6-1-2-7-24(23)27(37)39)34-28-36-35-25(40-28)19-8-9-20-15-33-11-10-18(20)14-19/h1-12,14-15,22H,13,16H2,(H,34,36)/t22-/m0/s1
InChIKeyYQONLXLYXWFHGK-QFIPXVFZSA-N
XLogP6.09
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 56.09
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)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione (CID 69233526) is 2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H](Cc1cccc(C(F)(F)F)c1)Nc1nnc(-c2ccc3cnccc3c2)s1.
What is the InChIKey of 2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione?
The InChIKey is YQONLXLYXWFHGK-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H20F3N5O2S/c30-29(31,32)21-5-3-4-17(12-21)13-22(16-37-26(38)23-6-1-2-7-24(23)27(37)39)34-28-36-35-25(40-28)19-8-9-20-15-33-11-10-18(20)14-19/h1-12,14-15,22H,13,16H2,(H,34,36)/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione?
2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione has a molecular weight of 559.57 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 69233526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).