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

C17H23N5OS — CID 130366500

IUPAC[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2nnc(CN)s2)CC1
InChIInChI=1S/C17H23N5OS/c1-12(14-3-2-13-4-9-23-15(13)10-14)21-5-7-22(8-6-21)17-20-19-16(11-18)24-17/h2-3,10,12H,4-9,11,18H2,1H3
InChIKeyUXSHBHWDVXZCTA-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.81
Rot. Bonds4

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

[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine (PubChem CID 130366500) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is [5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine
PubChem CID130366500
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2nnc(CN)s2)CC1
InChIInChI=1S/C17H23N5OS/c1-12(14-3-2-13-4-9-23-15(13)10-14)21-5-7-22(8-6-21)17-20-19-16(11-18)24-17/h2-3,10,12H,4-9,11,18H2,1H3
InChIKeyUXSHBHWDVXZCTA-UHFFFAOYSA-N
XLogP1.81
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine?
The IUPAC name of [5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine (CID 130366500) is [5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine?
The canonical SMILES for [5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine is CC(c1ccc2c(c1)OCC2)N1CCN(c2nnc(CN)s2)CC1.
What is the InChIKey of [5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine?
The InChIKey is UXSHBHWDVXZCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12(14-3-2-13-4-9-23-15(13)10-14)21-5-7-22(8-6-21)17-20-19-16(11-18)24-17/h2-3,10,12H,4-9,11,18H2,1H3.
What are the key properties of [5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine?
[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine has a molecular weight of 345.47 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]methanamine is sourced from PubChem (CID 130366500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).