2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole

C20H28N4OS — CID 130376978

IUPAC2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole
SMILESCC(C)Cc1nnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)s1
InChIInChI=1S/C20H28N4OS/c1-14(2)12-19-21-22-20(26-19)24-9-7-23(8-10-24)15(3)17-5-4-16-6-11-25-18(16)13-17/h4-5,13-15H,6-12H2,1-3H3
InChIKeyNIISRLMDEWAPGX-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.55
Rot. Bonds5

About 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole

2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole (PubChem CID 130376978) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole
PubChem CID130376978
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole
SMILESCC(C)Cc1nnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)s1
InChIInChI=1S/C20H28N4OS/c1-14(2)12-19-21-22-20(26-19)24-9-7-23(8-10-24)15(3)17-5-4-16-6-11-25-18(16)13-17/h4-5,13-15H,6-12H2,1-3H3
InChIKeyNIISRLMDEWAPGX-UHFFFAOYSA-N
XLogP3.55
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpyrazol-4-yl)piperazine
CID 130376943
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-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-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazine;dihydrochloride
CID 127264092
1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 130377037
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane
CID 142413984
3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol
CID 130366453
1-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]ethanone
CID 163921624
[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-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]cyclohexan-1-ol
CID 130366543

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole (CID 130376978) is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole is CC(C)Cc1nnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)s1.
What is the InChIKey of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole?
The InChIKey is NIISRLMDEWAPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-14(2)12-19-21-22-20(26-19)24-9-7-23(8-10-24)15(3)17-5-4-16-6-11-25-18(16)13-17/h4-5,13-15H,6-12H2,1-3H3.
What are the key properties of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole?
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole has a molecular weight of 372.54 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole is sourced from PubChem (CID 130376978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).