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

C29H23N5O2S — CID 69187586

IUPAC2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(Cc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C29H23N5O2S/c35-27-24-8-4-5-9-25(24)28(36)34(27)15-13-23(16-19-6-2-1-3-7-19)31-29-33-32-26(37-29)21-10-11-22-18-30-14-12-20(22)17-21/h1-12,14,17-18,23H,13,15-16H2,(H,31,33)
InChIKeyXHBMNJNSSLAKAE-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.46
Rot. Bonds8

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

2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione (PubChem CID 69187586) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione
PubChem CID69187586
Molecular FormulaC29H23N5O2S
Molecular Weight505.60 g/mol
Exact Mass505.16
IUPAC Name2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(Cc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C29H23N5O2S/c35-27-24-8-4-5-9-25(24)28(36)34(27)15-13-23(16-19-6-2-1-3-7-19)31-29-33-32-26(37-29)21-10-11-22-18-30-14-12-20(22)17-21/h1-12,14,17-18,23H,13,15-16H2,(H,31,33)
InChIKeyXHBMNJNSSLAKAE-UHFFFAOYSA-N
XLogP5.46
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.46
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-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione (CID 69187586) is 2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC(Cc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1.
What is the InChIKey of 2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione?
The InChIKey is XHBMNJNSSLAKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2S/c35-27-24-8-4-5-9-25(24)28(36)34(27)15-13-23(16-19-6-2-1-3-7-19)31-29-33-32-26(37-29)21-10-11-22-18-30-14-12-20(22)17-21/h1-12,14,17-18,23H,13,15-16H2,(H,31,33).
What are the key properties of 2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione?
2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione has a molecular weight of 505.60 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)amino]-4-phenylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 69187586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).