2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole

C22H25N7S — CID 3192642

IUPAC2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25N7S/c1-2-19(21-24-25-26-29(21)16-17-8-4-3-5-9-17)27-12-14-28(15-13-27)22-23-18-10-6-7-11-20(18)30-22/h3-11,19H,2,12-16H2,1H3
InChIKeyNWBMZAQMYIUPMI-UHFFFAOYSA-N
MW419.56 g/mol
LogP3.60
Rot. Bonds6

About 2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 3192642) has the molecular formula C22H25N7S and a molecular weight of 419.56 g/mol. Its IUPAC name is 2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID3192642
Molecular FormulaC22H25N7S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC Name2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25N7S/c1-2-19(21-24-25-26-29(21)16-17-8-4-3-5-9-17)27-12-14-28(15-13-27)22-23-18-10-6-7-11-20(18)30-22/h3-11,19H,2,12-16H2,1H3
InChIKeyNWBMZAQMYIUPMI-UHFFFAOYSA-N
XLogP3.60
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole (CID 3192642) is 2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole is CCC(c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is NWBMZAQMYIUPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7S/c1-2-19(21-24-25-26-29(21)16-17-8-4-3-5-9-17)27-12-14-28(15-13-27)22-23-18-10-6-7-11-20(18)30-22/h3-11,19H,2,12-16H2,1H3.
What are the key properties of 2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 419.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 3192642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).