1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

C22H22N4O3S — CID 20924372

IUPAC1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCOc1ccc2nc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)sc2c1
InChIInChI=1S/C22H22N4O3S/c1-13(2)11-26-12-18(15-6-4-5-7-16(15)20(26)27)23-21(28)25-22-24-17-9-8-14(29-3)10-19(17)30-22/h4-10,12-13H,11H2,1-3H3,(H2,23,24,25,28)
InChIKeyNGYLTRZXSYKXAR-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.92
Rot. Bonds5

About 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (PubChem CID 20924372) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
PubChem CID20924372
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCOc1ccc2nc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)sc2c1
InChIInChI=1S/C22H22N4O3S/c1-13(2)11-26-12-18(15-6-4-5-7-16(15)20(26)27)23-21(28)25-22-24-17-9-8-14(29-3)10-19(17)30-22/h4-10,12-13H,11H2,1-3H3,(H2,23,24,25,28)
InChIKeyNGYLTRZXSYKXAR-UHFFFAOYSA-N
XLogP4.92
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (CID 20924372) is 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.
What is the SMILES notation for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The canonical SMILES for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is COc1ccc2nc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)sc2c1.
What is the InChIKey of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The InChIKey is NGYLTRZXSYKXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13(2)11-26-12-18(15-6-4-5-7-16(15)20(26)27)23-21(28)25-22-24-17-9-8-14(29-3)10-19(17)30-22/h4-10,12-13H,11H2,1-3H3,(H2,23,24,25,28).
What are the key properties of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea has a molecular weight of 422.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is sourced from PubChem (CID 20924372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).