1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one

C17H18F3N3O2S — CID 25372606

IUPAC1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
SMILESO=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)N1CCSCC1
InChIInChI=1S/C17H18F3N3O2S/c18-17(19,20)13-3-1-2-12(10-13)11-15-22-21-14(25-15)4-5-16(24)23-6-8-26-9-7-23/h1-3,10H,4-9,11H2
InChIKeySEICZUNEFKCENP-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.19
Rot. Bonds5

About 1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one

1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one (PubChem CID 25372606) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
PubChem CID25372606
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
SMILESO=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)N1CCSCC1
InChIInChI=1S/C17H18F3N3O2S/c18-17(19,20)13-3-1-2-12(10-13)11-15-22-21-14(25-15)4-5-16(24)23-6-8-26-9-7-23/h1-3,10H,4-9,11H2
InChIKeySEICZUNEFKCENP-UHFFFAOYSA-N
XLogP3.19
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-ethyl-4-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperazin-2-one
CID 25488769
N-benzyl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 25293057
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CID 42395092
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CID 42360109
N-[(2S)-1-methoxybutan-2-yl]-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 42384402
1-(azepan-1-yl)-3-[5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-one
CID 42119384
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
CID 135872403
1-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110396163
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
CID 135872406
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid
CID 90399964
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Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one?
The IUPAC name of 1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one (CID 25372606) is 1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one.
What is the SMILES notation for 1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one?
The canonical SMILES for 1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one is O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)N1CCSCC1.
What is the InChIKey of 1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one?
The InChIKey is SEICZUNEFKCENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c18-17(19,20)13-3-1-2-12(10-13)11-15-22-21-14(25-15)4-5-16(24)23-6-8-26-9-7-23/h1-3,10H,4-9,11H2.
What are the key properties of 1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one?
1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one has a molecular weight of 385.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-4-yl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-one is sourced from PubChem (CID 25372606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).