3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea

C13H15FN4O3S — CID 167327131

IUPAC3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
SMILESC[C@H](O)CN(C)C(=O)Nc1ncc(Oc2cncc(F)c2)s1
InChIInChI=1S/C13H15FN4O3S/c1-8(19)7-18(2)13(20)17-12-16-6-11(22-12)21-10-3-9(14)4-15-5-10/h3-6,8,19H,7H2,1-2H3,(H,16,17,20)/t8-/m0/s1
InChIKeyAXEZGDGHMYCONQ-QMMMGPOBSA-N
MW326.35 g/mol
LogP2.31
Rot. Bonds5

About 3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea

3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea (PubChem CID 167327131) has the molecular formula C13H15FN4O3S and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
PubChem CID167327131
Molecular FormulaC13H15FN4O3S
Molecular Weight326.35 g/mol
Exact Mass326.08
IUPAC Name3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
SMILESC[C@H](O)CN(C)C(=O)Nc1ncc(Oc2cncc(F)c2)s1
InChIInChI=1S/C13H15FN4O3S/c1-8(19)7-18(2)13(20)17-12-16-6-11(22-12)21-10-3-9(14)4-15-5-10/h3-6,8,19H,7H2,1-2H3,(H,16,17,20)/t8-/m0/s1
InChIKeyAXEZGDGHMYCONQ-QMMMGPOBSA-N
XLogP2.31
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
The IUPAC name of 3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea (CID 167327131) is 3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea.
What is the SMILES notation for 3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
The canonical SMILES for 3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea is C[C@H](O)CN(C)C(=O)Nc1ncc(Oc2cncc(F)c2)s1.
What is the InChIKey of 3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
The InChIKey is AXEZGDGHMYCONQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15FN4O3S/c1-8(19)7-18(2)13(20)17-12-16-6-11(22-12)21-10-3-9(14)4-15-5-10/h3-6,8,19H,7H2,1-2H3,(H,16,17,20)/t8-/m0/s1.
What are the key properties of 3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea has a molecular weight of 326.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea is sourced from PubChem (CID 167327131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).