3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole

C18H21N3OS — CID 91840906

IUPAC3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole
SMILESc1coc(CCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C18H21N3OS/c1-2-8-17-16(7-1)18(19-23-17)21-12-10-20(11-13-21)9-3-5-15-6-4-14-22-15/h1-2,4,6-8,14H,3,5,9-13H2
InChIKeyAUFHUEUXVKXNMF-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.64
Rot. Bonds5

About 3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 91840906) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID91840906
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole
SMILESc1coc(CCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C18H21N3OS/c1-2-8-17-16(7-1)18(19-23-17)21-12-10-20(11-13-21)9-3-5-15-6-4-14-22-15/h1-2,4,6-8,14H,3,5,9-13H2
InChIKeyAUFHUEUXVKXNMF-UHFFFAOYSA-N
XLogP3.64
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole (CID 91840906) is 3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole is c1coc(CCCN2CCN(c3nsc4ccccc34)CC2)c1.
What is the InChIKey of 3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is AUFHUEUXVKXNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-2-8-17-16(7-1)18(19-23-17)21-12-10-20(11-13-21)9-3-5-15-6-4-14-22-15/h1-2,4,6-8,14H,3,5,9-13H2.
What are the key properties of 3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 327.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(furan-2-yl)propyl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 91840906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).