4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one

C21H22ClN3O2S — CID 55668300

IUPAC4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one
SMILESCCC1c2ccsc2CCN1C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H22ClN3O2S/c1-2-17-16-11-13-28-18(16)10-12-25(17)20(26)5-3-4-19-23-21(24-27-19)14-6-8-15(22)9-7-14/h6-9,11,13,17H,2-5,10,12H2,1H3
InChIKeyMSVBAOKSLQUIPR-UHFFFAOYSA-N
MW415.95 g/mol
LogP5.31
Rot. Bonds6

About 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one (PubChem CID 55668300) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one
PubChem CID55668300
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one
SMILESCCC1c2ccsc2CCN1C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H22ClN3O2S/c1-2-17-16-11-13-28-18(16)10-12-25(17)20(26)5-3-4-19-23-21(24-27-19)14-6-8-15(22)9-7-14/h6-9,11,13,17H,2-5,10,12H2,1H3
InChIKeyMSVBAOKSLQUIPR-UHFFFAOYSA-N
XLogP5.31
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one with MolForge

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Related Compounds

2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 78827910
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 47048599
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294012
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 51942486
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 58335940
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649279
1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55686113
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperidine-4-carboxamide
CID 46429860
4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid
CID 119216540
1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119373593

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one (CID 55668300) is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one is CCC1c2ccsc2CCN1C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one?
The InChIKey is MSVBAOKSLQUIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-2-17-16-11-13-28-18(16)10-12-25(17)20(26)5-3-4-19-23-21(24-27-19)14-6-8-15(22)9-7-14/h6-9,11,13,17H,2-5,10,12H2,1H3.
What are the key properties of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one?
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one has a molecular weight of 415.95 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one is sourced from PubChem (CID 55668300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).