1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea

C13H15F3N4O2S — CID 95904349

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
SMILESCC[C@H](NC(=O)Nc1c(C)noc1C)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H15F3N4O2S/c1-4-8(11-18-9(5-23-11)13(14,15)16)17-12(21)19-10-6(2)20-22-7(10)3/h5,8H,4H2,1-3H3,(H2,17,19,21)/t8-/m0/s1
InChIKeyUJVXLCRGVJNWEV-QMMMGPOBSA-N
MW348.35 g/mol
LogP4.04
Rot. Bonds4

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea (PubChem CID 95904349) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
PubChem CID95904349
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
SMILESCC[C@H](NC(=O)Nc1c(C)noc1C)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H15F3N4O2S/c1-4-8(11-18-9(5-23-11)13(14,15)16)17-12(21)19-10-6(2)20-22-7(10)3/h5,8H,4H2,1-3H3,(H2,17,19,21)/t8-/m0/s1
InChIKeyUJVXLCRGVJNWEV-QMMMGPOBSA-N
XLogP4.04
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea (CID 95904349) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea is CC[C@H](NC(=O)Nc1c(C)noc1C)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea?
The InChIKey is UJVXLCRGVJNWEV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-4-8(11-18-9(5-23-11)13(14,15)16)17-12(21)19-10-6(2)20-22-7(10)3/h5,8H,4H2,1-3H3,(H2,17,19,21)/t8-/m0/s1.
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea?
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea has a molecular weight of 348.35 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea is sourced from PubChem (CID 95904349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).