1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C28H23FN6O2S — CID 69294674

IUPAC1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2F)c(-c2ccc3scnc3c2)n1
InChIInChI=1S/C28H23FN6O2S/c1-15(2)35-13-24(26(34-35)17-7-9-25-23(11-17)31-14-38-25)33-28(37)32-22-8-6-16(10-21(22)29)18-4-3-5-19-20(18)12-30-27(19)36/h3-11,13-15H,12H2,1-2H3,(H,30,36)(H2,32,33,37)
InChIKeyURQABRDHZMXSTD-UHFFFAOYSA-N
MW526.60 g/mol
LogP6.43
Rot. Bonds5

About 1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 69294674) has the molecular formula C28H23FN6O2S and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
PubChem CID69294674
Molecular FormulaC28H23FN6O2S
Molecular Weight526.60 g/mol
Exact Mass526.16
IUPAC Name1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2F)c(-c2ccc3scnc3c2)n1
InChIInChI=1S/C28H23FN6O2S/c1-15(2)35-13-24(26(34-35)17-7-9-25-23(11-17)31-14-38-25)33-28(37)32-22-8-6-16(10-21(22)29)18-4-3-5-19-20(18)12-30-27(19)36/h3-11,13-15H,12H2,1-2H3,(H,30,36)(H2,32,33,37)
InChIKeyURQABRDHZMXSTD-UHFFFAOYSA-N
XLogP6.43
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The IUPAC name of 1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 69294674) is 1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The canonical SMILES for 1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is CC(C)n1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2F)c(-c2ccc3scnc3c2)n1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The InChIKey is URQABRDHZMXSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O2S/c1-15(2)35-13-24(26(34-35)17-7-9-25-23(11-17)31-14-38-25)33-28(37)32-22-8-6-16(10-21(22)29)18-4-3-5-19-20(18)12-30-27(19)36/h3-11,13-15H,12H2,1-2H3,(H,30,36)(H2,32,33,37).
What are the key properties of 1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 526.60 g/mol, XLogP of 6.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 69294674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).