2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide

C22H20N4O2S — CID 118660623

IUPAC2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCn1cc(-c2ccc(-c3cncc4ccc(N5CCCS5(=O)=O)cc34)cc2)cn1
InChIInChI=1S/C22H20N4O2S/c1-25-15-19(13-24-25)16-3-5-17(6-4-16)22-14-23-12-18-7-8-20(11-21(18)22)26-9-2-10-29(26,27)28/h3-8,11-15H,2,9-10H2,1H3
InChIKeyXOTPZBXWJPZQBY-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.84
Rot. Bonds3

About 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide

2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 118660623) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID118660623
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCn1cc(-c2ccc(-c3cncc4ccc(N5CCCS5(=O)=O)cc34)cc2)cn1
InChIInChI=1S/C22H20N4O2S/c1-25-15-19(13-24-25)16-3-5-17(6-4-16)22-14-23-12-18-7-8-20(11-21(18)22)26-9-2-10-29(26,27)28/h3-8,11-15H,2,9-10H2,1H3
InChIKeyXOTPZBXWJPZQBY-UHFFFAOYSA-N
XLogP3.84
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide (CID 118660623) is 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide is Cn1cc(-c2ccc(-c3cncc4ccc(N5CCCS5(=O)=O)cc34)cc2)cn1.
What is the InChIKey of 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is XOTPZBXWJPZQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-25-15-19(13-24-25)16-3-5-17(6-4-16)22-14-23-12-18-7-8-20(11-21(18)22)26-9-2-10-29(26,27)28/h3-8,11-15H,2,9-10H2,1H3.
What are the key properties of 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide?
2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 404.50 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 118660623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).