1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea

C18H20FN7OS — CID 42634215

IUPAC1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCNCC4)nc3)c(F)cc2s1
InChIInChI=1S/C18H20FN7OS/c1-2-21-17(27)25-18-24-14-7-12(13(19)8-15(14)28-18)11-9-22-16(23-10-11)26-5-3-20-4-6-26/h7-10,20H,2-6H2,1H3,(H2,21,24,25,27)
InChIKeyHZRBNNBIOMWSCZ-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.44
Rot. Bonds4

About 1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea (PubChem CID 42634215) has the molecular formula C18H20FN7OS and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea
PubChem CID42634215
Molecular FormulaC18H20FN7OS
Molecular Weight401.47 g/mol
Exact Mass401.14
IUPAC Name1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCNCC4)nc3)c(F)cc2s1
InChIInChI=1S/C18H20FN7OS/c1-2-21-17(27)25-18-24-14-7-12(13(19)8-15(14)28-18)11-9-22-16(23-10-11)26-5-3-20-4-6-26/h7-10,20H,2-6H2,1H3,(H2,21,24,25,27)
InChIKeyHZRBNNBIOMWSCZ-UHFFFAOYSA-N
XLogP2.44
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea (CID 42634215) is 1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCNCC4)nc3)c(F)cc2s1.
What is the InChIKey of 1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is HZRBNNBIOMWSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7OS/c1-2-21-17(27)25-18-24-14-7-12(13(19)8-15(14)28-18)11-9-22-16(23-10-11)26-5-3-20-4-6-26/h7-10,20H,2-6H2,1H3,(H2,21,24,25,27).
What are the key properties of 1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 401.47 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 42634215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).