1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea

C16H21FN4O3 — CID 97096543

IUPAC1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea
SMILESCC[C@H](NC(=O)NC[C@@](C)(O)c1ccc(F)cc1)c1noc(C)n1
InChIInChI=1S/C16H21FN4O3/c1-4-13(14-19-10(2)24-21-14)20-15(22)18-9-16(3,23)11-5-7-12(17)8-6-11/h5-8,13,23H,4,9H2,1-3H3,(H2,18,20,22)/t13-,16+/m0/s1
InChIKeyDWNCRVSBMMPYLH-XJKSGUPXSA-N
MW336.37 g/mol
LogP2.18
Rot. Bonds6

About 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea

1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea (PubChem CID 97096543) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea
PubChem CID97096543
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Name1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea
SMILESCC[C@H](NC(=O)NC[C@@](C)(O)c1ccc(F)cc1)c1noc(C)n1
InChIInChI=1S/C16H21FN4O3/c1-4-13(14-19-10(2)24-21-14)20-15(22)18-9-16(3,23)11-5-7-12(17)8-6-11/h5-8,13,23H,4,9H2,1-3H3,(H2,18,20,22)/t13-,16+/m0/s1
InChIKeyDWNCRVSBMMPYLH-XJKSGUPXSA-N
XLogP2.18
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-Phenyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butan-1-ol
CID 75385960
(2S)-1-[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]amino]-3-phenylpropan-2-ol
CID 164639851
[5-[2-[(4-Fluorophenyl)methyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol
CID 21831153
1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-hydroxy-2-methyl-1-phenylpropan-2-yl)amino]ethanone
CID 69814648
2-[1-(3-Tert-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 51080485
1-(4-Fluorophenyl)-2-[[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]ethanol
CID 53610196
2-[[1-[(5-Ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]-1-(3-fluorophenyl)ethanol
CID 53611136
2-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol
CID 53626227
1-(2-Fluorophenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]ethanol
CID 54903049
1-(2,5-Difluorophenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]ethanol
CID 54903143
1-(3-Fluorophenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]ethanol
CID 54903144
1-(2,6-Difluorophenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]ethanol
CID 54903145

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea?
The IUPAC name of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea (CID 97096543) is 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea.
What is the SMILES notation for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea?
The canonical SMILES for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea is CC[C@H](NC(=O)NC[C@@](C)(O)c1ccc(F)cc1)c1noc(C)n1.
What is the InChIKey of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea?
The InChIKey is DWNCRVSBMMPYLH-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H21FN4O3/c1-4-13(14-19-10(2)24-21-14)20-15(22)18-9-16(3,23)11-5-7-12(17)8-6-11/h5-8,13,23H,4,9H2,1-3H3,(H2,18,20,22)/t13-,16+/m0/s1.
What are the key properties of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea?
1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea has a molecular weight of 336.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea is sourced from PubChem (CID 97096543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).