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

C23H22ClF3N4O4S — CID 58002685

IUPAC[3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(-c3ccc(Cl)s3)no2)C1
InChIInChI=1S/C23H22ClF3N4O4S/c24-19-6-5-18(36-19)20-28-21(35-29-20)16-11-15(14-1-3-17(4-2-14)34-23(25,26)27)12-31(13-16)22(32)30-7-9-33-10-8-30/h1-6,15-16H,7-13H2
InChIKeyRJEBBDXORNAESD-UHFFFAOYSA-N
MW542.97 g/mol
LogP5.38
Rot. Bonds4

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

[3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 58002685) has the molecular formula C23H22ClF3N4O4S and a molecular weight of 542.97 g/mol. Its IUPAC name is [3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID58002685
Molecular FormulaC23H22ClF3N4O4S
Molecular Weight542.97 g/mol
Exact Mass542.10
IUPAC Name[3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(-c3ccc(Cl)s3)no2)C1
InChIInChI=1S/C23H22ClF3N4O4S/c24-19-6-5-18(36-19)20-28-21(35-29-20)16-11-15(14-1-3-17(4-2-14)34-23(25,26)27)12-31(13-16)22(32)30-7-9-33-10-8-30/h1-6,15-16H,7-13H2
InChIKeyRJEBBDXORNAESD-UHFFFAOYSA-N
XLogP5.38
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.97
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002255
morpholin-4-yl-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002278
ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate
CID 67084287
[3-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002279
morpholin-4-yl-[3-[4-(2-morpholin-4-yl-4-pyridinyl)-1,3-oxazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 70997655
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002375
1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 58002402
(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002213
[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002723
[(3S,5S)-3-(4-ethylphenyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 42629041
[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241481
[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002212

Frequently Asked Questions

What is the IUPAC name of [3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 58002685) is [3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(-c3ccc(Cl)s3)no2)C1.
What is the InChIKey of [3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is RJEBBDXORNAESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O4S/c24-19-6-5-18(36-19)20-28-21(35-29-20)16-11-15(14-1-3-17(4-2-14)34-23(25,26)27)12-31(13-16)22(32)30-7-9-33-10-8-30/h1-6,15-16H,7-13H2.
What are the key properties of [3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 542.97 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58002685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).