(5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole

C13H18F3N5OS — CID 124755119

IUPAC(5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole
SMILESCCC1=NO[C@H](CN2CCN(c3nnc(C(F)(F)F)s3)CC2)C1
InChIInChI=1S/C13H18F3N5OS/c1-2-9-7-10(22-19-9)8-20-3-5-21(6-4-20)12-18-17-11(23-12)13(14,15)16/h10H,2-8H2,1H3/t10-/m0/s1
InChIKeyPQFAAPWBHLDLPO-JTQLQIEISA-N
MW349.38 g/mol
LogP2.23
Rot. Bonds4

About (5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole

(5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole (PubChem CID 124755119) has the molecular formula C13H18F3N5OS and a molecular weight of 349.38 g/mol. Its IUPAC name is (5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole
PubChem CID124755119
Molecular FormulaC13H18F3N5OS
Molecular Weight349.38 g/mol
Exact Mass349.12
IUPAC Name(5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole
SMILESCCC1=NO[C@H](CN2CCN(c3nnc(C(F)(F)F)s3)CC2)C1
InChIInChI=1S/C13H18F3N5OS/c1-2-9-7-10(22-19-9)8-20-3-5-21(6-4-20)12-18-17-11(23-12)13(14,15)16/h10H,2-8H2,1H3/t10-/m0/s1
InChIKeyPQFAAPWBHLDLPO-JTQLQIEISA-N
XLogP2.23
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole (CID 124755119) is (5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole is CCC1=NO[C@H](CN2CCN(c3nnc(C(F)(F)F)s3)CC2)C1.
What is the InChIKey of (5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is PQFAAPWBHLDLPO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F3N5OS/c1-2-9-7-10(22-19-9)8-20-3-5-21(6-4-20)12-18-17-11(23-12)13(14,15)16/h10H,2-8H2,1H3/t10-/m0/s1.
What are the key properties of (5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole?
(5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 349.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-5-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 124755119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).