2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole

C13H15N7S — CID 167895373

IUPAC2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc2sc(N3CCN(Cc4nn[nH]n4)CC3)nc2c1
InChIInChI=1S/C13H15N7S/c1-2-4-11-10(3-1)14-13(21-11)20-7-5-19(6-8-20)9-12-15-17-18-16-12/h1-4H,5-9H2,(H,15,16,17,18)
InChIKeyBBUCKOCADXIFNJ-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.13
Rot. Bonds3

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

2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 167895373) has the molecular formula C13H15N7S and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID167895373
Molecular FormulaC13H15N7S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc2sc(N3CCN(Cc4nn[nH]n4)CC3)nc2c1
InChIInChI=1S/C13H15N7S/c1-2-4-11-10(3-1)14-13(21-11)20-7-5-19(6-8-20)9-12-15-17-18-16-12/h1-4H,5-9H2,(H,15,16,17,18)
InChIKeyBBUCKOCADXIFNJ-UHFFFAOYSA-N
XLogP1.13
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
2-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 155942124
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288
2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 60508451
2-[4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 23857813
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 133276233
6-nitro-2-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 167443894
2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 134714056
2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 131932886
2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 11725902

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole (CID 167895373) is 2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole is c1ccc2sc(N3CCN(Cc4nn[nH]n4)CC3)nc2c1.
What is the InChIKey of 2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is BBUCKOCADXIFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7S/c1-2-4-11-10(3-1)14-13(21-11)20-7-5-19(6-8-20)9-12-15-17-18-16-12/h1-4H,5-9H2,(H,15,16,17,18).
What are the key properties of 2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole?
2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 301.38 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 167895373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).