[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone

C22H27F3N4O4S — CID 58002723

IUPAC[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCOCCc1nnc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)s1
InChIInChI=1S/C22H27F3N4O4S/c1-31-9-6-19-26-27-20(34-19)17-12-16(15-2-4-18(5-3-15)33-22(23,24)25)13-29(14-17)21(30)28-7-10-32-11-8-28/h2-5,16-17H,6-14H2,1H3
InChIKeyKKJKTAWSCIAVEW-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.65
Rot. Bonds6

About [3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone

[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 58002723) has the molecular formula C22H27F3N4O4S and a molecular weight of 500.54 g/mol. Its IUPAC name is [3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID58002723
Molecular FormulaC22H27F3N4O4S
Molecular Weight500.54 g/mol
Exact Mass500.17
IUPAC Name[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCOCCc1nnc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)s1
InChIInChI=1S/C22H27F3N4O4S/c1-31-9-6-19-26-27-20(34-19)17-12-16(15-2-4-18(5-3-15)33-22(23,24)25)13-29(14-17)21(30)28-7-10-32-11-8-28/h2-5,16-17H,6-14H2,1H3
InChIKeyKKJKTAWSCIAVEW-UHFFFAOYSA-N
XLogP3.65
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002279
[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241481
1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 58002402
morpholin-4-yl-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002278
methyl N-ethenyl-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboximidate
CID 143810918
1-(morpholine-4-carbonyl)-N-(2-oxopropyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 160589844
[3-(4-ethylphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002312
[3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002685
ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate
CID 67084287
[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 141382635
(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241403
[3-(4-ethylphenyl)-5-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 174621539

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 58002723) is [3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is COCCc1nnc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)s1.
What is the InChIKey of [3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is KKJKTAWSCIAVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4S/c1-31-9-6-19-26-27-20(34-19)17-12-16(15-2-4-18(5-3-15)33-22(23,24)25)13-29(14-17)21(30)28-7-10-32-11-8-28/h2-5,16-17H,6-14H2,1H3.
What are the key properties of [3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 500.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58002723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).