1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea

C20H24FN7O2S — CID 89034341

IUPAC1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea
SMILESCN1CC(c2ccc3nc(NC(=O)NCCc4noc(C(C)(C)CF)n4)sc3c2)C=N1
InChIInChI=1S/C20H24FN7O2S/c1-20(2,11-21)17-25-16(27-30-17)6-7-22-18(29)26-19-24-14-5-4-12(8-15(14)31-19)13-9-23-28(3)10-13/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H2,22,24,26,29)
InChIKeyADTLOYRVUPFTAJ-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.31
Rot. Bonds7

About 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea

1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea (PubChem CID 89034341) has the molecular formula C20H24FN7O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea
PubChem CID89034341
Molecular FormulaC20H24FN7O2S
Molecular Weight445.52 g/mol
Exact Mass445.17
IUPAC Name1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea
SMILESCN1CC(c2ccc3nc(NC(=O)NCCc4noc(C(C)(C)CF)n4)sc3c2)C=N1
InChIInChI=1S/C20H24FN7O2S/c1-20(2,11-21)17-25-16(27-30-17)6-7-22-18(29)26-19-24-14-5-4-12(8-15(14)31-19)13-9-23-28(3)10-13/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H2,22,24,26,29)
InChIKeyADTLOYRVUPFTAJ-UHFFFAOYSA-N
XLogP3.31
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea (CID 89034341) is 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea is CN1CC(c2ccc3nc(NC(=O)NCCc4noc(C(C)(C)CF)n4)sc3c2)C=N1.
What is the InChIKey of 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is ADTLOYRVUPFTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O2S/c1-20(2,11-21)17-25-16(27-30-17)6-7-22-18(29)26-19-24-14-5-4-12(8-15(14)31-19)13-9-23-28(3)10-13/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H2,22,24,26,29).
What are the key properties of 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea?
1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 445.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 89034341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).