1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea

C15H17F3N4O3S — CID 167327030

IUPAC1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea
SMILESCCN(C[C@H](C)O)C(=O)Nc1ncc(Oc2cncc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H17F3N4O3S/c1-3-22(8-9(2)23)14(24)21-13-20-7-12(26-13)25-11-4-10(5-19-6-11)15(16,17)18/h4-7,9,23H,3,8H2,1-2H3,(H,20,21,24)/t9-/m0/s1
InChIKeyHVLLEKKESKMDBW-VIFPVBQESA-N
MW390.39 g/mol
LogP3.58
Rot. Bonds6

About 1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea

1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea (PubChem CID 167327030) has the molecular formula C15H17F3N4O3S and a molecular weight of 390.39 g/mol. Its IUPAC name is 1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea
PubChem CID167327030
Molecular FormulaC15H17F3N4O3S
Molecular Weight390.39 g/mol
Exact Mass390.10
IUPAC Name1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea
SMILESCCN(C[C@H](C)O)C(=O)Nc1ncc(Oc2cncc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H17F3N4O3S/c1-3-22(8-9(2)23)14(24)21-13-20-7-12(26-13)25-11-4-10(5-19-6-11)15(16,17)18/h4-7,9,23H,3,8H2,1-2H3,(H,20,21,24)/t9-/m0/s1
InChIKeyHVLLEKKESKMDBW-VIFPVBQESA-N
XLogP3.58
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea (CID 167327030) is 1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea is CCN(C[C@H](C)O)C(=O)Nc1ncc(Oc2cncc(C(F)(F)F)c2)s1.
What is the InChIKey of 1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea?
The InChIKey is HVLLEKKESKMDBW-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17F3N4O3S/c1-3-22(8-9(2)23)14(24)21-13-20-7-12(26-13)25-11-4-10(5-19-6-11)15(16,17)18/h4-7,9,23H,3,8H2,1-2H3,(H,20,21,24)/t9-/m0/s1.
What are the key properties of 1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea?
1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea has a molecular weight of 390.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(2S)-2-hydroxypropyl]-3-[5-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 167327030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).