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

C16H20FN3O3S — CID 167327075

IUPAC3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
SMILESCOc1ccc(F)cc1Cc1cnc(NC(=O)N(C)C[C@H](C)O)s1
InChIInChI=1S/C16H20FN3O3S/c1-10(21)9-20(2)16(22)19-15-18-8-13(24-15)7-11-6-12(17)4-5-14(11)23-3/h4-6,8,10,21H,7,9H2,1-3H3,(H,18,19,22)/t10-/m0/s1
InChIKeyLKZSCDYRQJESMW-JTQLQIEISA-N
MW353.42 g/mol
LogP2.73
Rot. Bonds6

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

3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea (PubChem CID 167327075) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
PubChem CID167327075
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
SMILESCOc1ccc(F)cc1Cc1cnc(NC(=O)N(C)C[C@H](C)O)s1
InChIInChI=1S/C16H20FN3O3S/c1-10(21)9-20(2)16(22)19-15-18-8-13(24-15)7-11-6-12(17)4-5-14(11)23-3/h4-6,8,10,21H,7,9H2,1-3H3,(H,18,19,22)/t10-/m0/s1
InChIKeyLKZSCDYRQJESMW-JTQLQIEISA-N
XLogP2.73
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
The IUPAC name of 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea (CID 167327075) is 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea.
What is the SMILES notation for 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
The canonical SMILES for 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea is COc1ccc(F)cc1Cc1cnc(NC(=O)N(C)C[C@H](C)O)s1.
What is the InChIKey of 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
The InChIKey is LKZSCDYRQJESMW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20FN3O3S/c1-10(21)9-20(2)16(22)19-15-18-8-13(24-15)7-11-6-12(17)4-5-14(11)23-3/h4-6,8,10,21H,7,9H2,1-3H3,(H,18,19,22)/t10-/m0/s1.
What are the key properties of 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea has a molecular weight of 353.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea is sourced from PubChem (CID 167327075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).