1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea

C13H18F3N3O2S — CID 95907764

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
SMILESCC[C@H](NC(=O)NC[C@@H]1CCCO1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H18F3N3O2S/c1-2-9(11-19-10(7-22-11)13(14,15)16)18-12(20)17-6-8-4-3-5-21-8/h7-9H,2-6H2,1H3,(H2,17,18,20)/t8-,9-/m0/s1
InChIKeyMZNNXNRMKDKKNS-IUCAKERBSA-N
MW337.37 g/mol
LogP3.09
Rot. Bonds5

About 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea

1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea (PubChem CID 95907764) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
PubChem CID95907764
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
SMILESCC[C@H](NC(=O)NC[C@@H]1CCCO1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H18F3N3O2S/c1-2-9(11-19-10(7-22-11)13(14,15)16)18-12(20)17-6-8-4-3-5-21-8/h7-9H,2-6H2,1H3,(H2,17,18,20)/t8-,9-/m0/s1
InChIKeyMZNNXNRMKDKKNS-IUCAKERBSA-N
XLogP3.09
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea (CID 95907764) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea is CC[C@H](NC(=O)NC[C@@H]1CCCO1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea?
The InChIKey is MZNNXNRMKDKKNS-IUCAKERBSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c1-2-9(11-19-10(7-22-11)13(14,15)16)18-12(20)17-6-8-4-3-5-21-8/h7-9H,2-6H2,1H3,(H2,17,18,20)/t8-,9-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea has a molecular weight of 337.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea is sourced from PubChem (CID 95907764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).