thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone

C21H24N4O5S — CID 24817723

IUPACthiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)c4cccs4)CC3)n2)c(OC)c1OC
InChIInChI=1S/C21H24N4O5S/c1-27-15-7-6-14(18(28-2)19(15)29-3)20-22-17(30-23-20)13-24-8-10-25(11-9-24)21(26)16-5-4-12-31-16/h4-7,12H,8-11,13H2,1-3H3
InChIKeyDZFMZGDRBVSQCY-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.78
Rot. Bonds7

About thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone

thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 24817723) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namethiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID24817723
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Namethiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)c4cccs4)CC3)n2)c(OC)c1OC
InChIInChI=1S/C21H24N4O5S/c1-27-15-7-6-14(18(28-2)19(15)29-3)20-22-17(30-23-20)13-24-8-10-25(11-9-24)21(26)16-5-4-12-31-16/h4-7,12H,8-11,13H2,1-3H3
InChIKeyDZFMZGDRBVSQCY-UHFFFAOYSA-N
XLogP2.78
TPSA90.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3,4-Dimethoxyphenyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole
CID 1221653
(3,4-Dimethoxy-phenyl)-[3-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-methanone
CID 644887
5-(Thiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 666832
N-isopropyl-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-thiophenecarboxamide
CID 1258041
[3-(3-Thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 654179
(1-{[3-(3,4-Dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)(2-thienyl)methanone
CID 16191415
1-(Thiophene-2-sulfonyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-YL]piperidine
CID 42585264
3-(4-Methoxyphenyl)-5-[1-(thiophene-2-carbonyl)pyrrolidin-2-YL]-1,2,4-oxadiazole
CID 42765222
1-(Thiophene-2-sulfonyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine
CID 45498889
3-(4-Methoxyphenyl)-5-[1-(thiophene-3-carbonyl)pyrrolidin-2-YL]-1,2,4-oxadiazole
CID 53039276
3-(2-Methoxyphenyl)-5-[1-(thiophene-3-carbonyl)pyrrolidin-2-YL]-1,2,4-oxadiazole
CID 53039302
N-(2-{2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}-2-oxoethyl)-2-thiophenecarboxamide
CID 53039303

Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone (CID 24817723) is thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone is COc1ccc(-c2noc(CN3CCN(C(=O)c4cccs4)CC3)n2)c(OC)c1OC.
What is the InChIKey of thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is DZFMZGDRBVSQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-27-15-7-6-14(18(28-2)19(15)29-3)20-22-17(30-23-20)13-24-8-10-25(11-9-24)21(26)16-5-4-12-31-16/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 444.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl-[4-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24817723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).