2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole

C20H20FN7S — CID 1433982

IUPAC2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESFc1ccc(Cn2nnnc2CN2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C20H20FN7S/c21-16-7-5-15(6-8-16)13-28-19(23-24-25-28)14-26-9-11-27(12-10-26)20-22-17-3-1-2-4-18(17)29-20/h1-8H,9-14H2
InChIKeyBZBXILZHCABATL-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.79
Rot. Bonds5

About 2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 1433982) has the molecular formula C20H20FN7S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID1433982
Molecular FormulaC20H20FN7S
Molecular Weight409.49 g/mol
Exact Mass409.15
IUPAC Name2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESFc1ccc(Cn2nnnc2CN2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C20H20FN7S/c21-16-7-5-15(6-8-16)13-28-19(23-24-25-28)14-26-9-11-27(12-10-26)20-22-17-3-1-2-4-18(17)29-20/h1-8H,9-14H2
InChIKeyBZBXILZHCABATL-UHFFFAOYSA-N
XLogP2.79
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole (CID 1433982) is 2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole is Fc1ccc(Cn2nnnc2CN2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is BZBXILZHCABATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7S/c21-16-7-5-15(6-8-16)13-28-19(23-24-25-28)14-26-9-11-27(12-10-26)20-22-17-3-1-2-4-18(17)29-20/h1-8H,9-14H2.
What are the key properties of 2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 409.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 1433982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).