1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea

C23H23F3N4O2S — CID 25106934

IUPAC1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea
SMILESCCN1CCC(O)(c2ncc(-c3ccc(NC(=O)Nc4cc(F)ccc4F)c(F)c3)s2)CC1
InChIInChI=1S/C23H23F3N4O2S/c1-2-30-9-7-23(32,8-10-30)21-27-13-20(33-21)14-3-6-18(17(26)11-14)28-22(31)29-19-12-15(24)4-5-16(19)25/h3-6,11-13,32H,2,7-10H2,1H3,(H2,28,29,31)
InChIKeyJDAFPKOWTIPSLJ-UHFFFAOYSA-N
MW476.52 g/mol
LogP5.17
Rot. Bonds5

About 1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea

1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea (PubChem CID 25106934) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea
PubChem CID25106934
Molecular FormulaC23H23F3N4O2S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC Name1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea
SMILESCCN1CCC(O)(c2ncc(-c3ccc(NC(=O)Nc4cc(F)ccc4F)c(F)c3)s2)CC1
InChIInChI=1S/C23H23F3N4O2S/c1-2-30-9-7-23(32,8-10-30)21-27-13-20(33-21)14-3-6-18(17(26)11-14)28-22(31)29-19-12-15(24)4-5-16(19)25/h3-6,11-13,32H,2,7-10H2,1H3,(H2,28,29,31)
InChIKeyJDAFPKOWTIPSLJ-UHFFFAOYSA-N
XLogP5.17
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea (CID 25106934) is 1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea is CCN1CCC(O)(c2ncc(-c3ccc(NC(=O)Nc4cc(F)ccc4F)c(F)c3)s2)CC1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea?
The InChIKey is JDAFPKOWTIPSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-2-30-9-7-23(32,8-10-30)21-27-13-20(33-21)14-3-6-18(17(26)11-14)28-22(31)29-19-12-15(24)4-5-16(19)25/h3-6,11-13,32H,2,7-10H2,1H3,(H2,28,29,31).
What are the key properties of 1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea?
1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea has a molecular weight of 476.52 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 25106934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).