1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane

C23H34N4O2S — CID 145356805

IUPAC1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane
SMILESCC.CCC(C)C(=O)c1nnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)s1
InChIInChI=1S/C21H28N4O2S.C2H6/c1-4-14(2)19(26)20-22-23-21(28-20)25-10-8-24(9-11-25)15(3)17-6-5-16-7-12-27-18(16)13-17;1-2/h5-6,13-15H,4,7-12H2,1-3H3;1-2H3
InChIKeyWGOGGNPTAKINPY-UHFFFAOYSA-N
MW430.62 g/mol
LogP4.61
Rot. Bonds6

About 1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane

1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane (PubChem CID 145356805) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane.

Molecular Properties

Compound Name1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane
PubChem CID145356805
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane
SMILESCC.CCC(C)C(=O)c1nnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)s1
InChIInChI=1S/C21H28N4O2S.C2H6/c1-4-14(2)19(26)20-22-23-21(28-20)25-10-8-24(9-11-25)15(3)17-6-5-16-7-12-27-18(16)13-17;1-2/h5-6,13-15H,4,7-12H2,1-3H3;1-2H3
InChIKeyWGOGGNPTAKINPY-UHFFFAOYSA-N
XLogP4.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane with MolForge

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Related Compounds

2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole
CID 130376978
1-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]ethanone
CID 163921624
1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpyrazol-4-yl)piperazine
CID 130376943
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 170048873
1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
CID 170048089
2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 118902926
[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 130377210
[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 153306256
[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 142414040
1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazine;dihydrochloride
CID 127264092
1-[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethanone
CID 130376924
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane
CID 142413984

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane?
The IUPAC name of 1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane (CID 145356805) is 1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane.
What is the SMILES notation for 1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane?
The canonical SMILES for 1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane is CC.CCC(C)C(=O)c1nnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)s1.
What is the InChIKey of 1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane?
The InChIKey is WGOGGNPTAKINPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.C2H6/c1-4-14(2)19(26)20-22-23-21(28-20)25-10-8-24(9-11-25)15(3)17-6-5-16-7-12-27-18(16)13-17;1-2/h5-6,13-15H,4,7-12H2,1-3H3;1-2H3.
What are the key properties of 1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane?
1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane has a molecular weight of 430.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane is sourced from PubChem (CID 145356805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).