3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea

C15H18F2N4O2S — CID 126773247

IUPAC3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea
SMILESCCN(CCc1nccs1)C(=O)Nc1cccnc1OCC(F)F
InChIInChI=1S/C15H18F2N4O2S/c1-2-21(8-5-13-18-7-9-24-13)15(22)20-11-4-3-6-19-14(11)23-10-12(16)17/h3-4,6-7,9,12H,2,5,8,10H2,1H3,(H,20,22)
InChIKeyUCIOVHNYBXXFNH-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.28
Rot. Bonds8

About 3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea

3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea (PubChem CID 126773247) has the molecular formula C15H18F2N4O2S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea
PubChem CID126773247
Molecular FormulaC15H18F2N4O2S
Molecular Weight356.40 g/mol
Exact Mass356.11
IUPAC Name3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea
SMILESCCN(CCc1nccs1)C(=O)Nc1cccnc1OCC(F)F
InChIInChI=1S/C15H18F2N4O2S/c1-2-21(8-5-13-18-7-9-24-13)15(22)20-11-4-3-6-19-14(11)23-10-12(16)17/h3-4,6-7,9,12H,2,5,8,10H2,1H3,(H,20,22)
InChIKeyUCIOVHNYBXXFNH-UHFFFAOYSA-N
XLogP3.28
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea (CID 126773247) is 3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea is CCN(CCc1nccs1)C(=O)Nc1cccnc1OCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is UCIOVHNYBXXFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O2S/c1-2-21(8-5-13-18-7-9-24-13)15(22)20-11-4-3-6-19-14(11)23-10-12(16)17/h3-4,6-7,9,12H,2,5,8,10H2,1H3,(H,20,22).
What are the key properties of 3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea?
3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 356.40 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)-3-pyridinyl]-1-ethyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 126773247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).