[3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone

C23H32N4O5S — CID 58116520

IUPAC[3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCCc1ccc(C2CC(c3nc(OCCOC)no3)CN(C(=O)N3CCS(=O)CC3)C2)cc1
InChIInChI=1S/C23H32N4O5S/c1-3-17-4-6-18(7-5-17)19-14-20(21-24-22(25-32-21)31-11-10-30-2)16-27(15-19)23(28)26-8-12-33(29)13-9-26/h4-7,19-20H,3,8-16H2,1-2H3
InChIKeyMAIGIUMUAPDXMI-UHFFFAOYSA-N
MW476.60 g/mol
LogP2.41
Rot. Bonds7

About [3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone

[3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 58116520) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID58116520
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Name[3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCCc1ccc(C2CC(c3nc(OCCOC)no3)CN(C(=O)N3CCS(=O)CC3)C2)cc1
InChIInChI=1S/C23H32N4O5S/c1-3-17-4-6-18(7-5-17)19-14-20(21-24-22(25-32-21)31-11-10-30-2)16-27(15-19)23(28)26-8-12-33(29)13-9-26/h4-7,19-20H,3,8-16H2,1-2H3
InChIKeyMAIGIUMUAPDXMI-UHFFFAOYSA-N
XLogP2.41
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-(4-ethylphenyl)piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 58116470
3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 87577351
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
CID 58116477
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
CID 66890134
[3-(4-ethylphenyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002312
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 58116471
[(3S,5S)-3-(4-ethylphenyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 42629041
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002375
[3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 68774356
ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate
CID 67084287
[3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58116518
[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

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 58116520) is [3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone is CCc1ccc(C2CC(c3nc(OCCOC)no3)CN(C(=O)N3CCS(=O)CC3)C2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is MAIGIUMUAPDXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-3-17-4-6-18(7-5-17)19-14-20(21-24-22(25-32-21)31-11-10-30-2)16-27(15-19)23(28)26-8-12-33(29)13-9-26/h4-7,19-20H,3,8-16H2,1-2H3.
What are the key properties of [3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
[3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 476.60 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 58116520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).