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

C18H19N7S2 — CID 650572

IUPAC2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1csc(Cn2nnnc2CN2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C18H19N7S2/c1-2-6-16-15(5-1)19-18(27-16)24-9-7-23(8-10-24)13-17-20-21-22-25(17)12-14-4-3-11-26-14/h1-6,11H,7-10,12-13H2
InChIKeyMCRAHMXSTLFMGF-UHFFFAOYSA-N
MW397.53 g/mol
LogP2.71
Rot. Bonds5

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

2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 650572) has the molecular formula C18H19N7S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID650572
Molecular FormulaC18H19N7S2
Molecular Weight397.53 g/mol
Exact Mass397.11
IUPAC Name2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1csc(Cn2nnnc2CN2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C18H19N7S2/c1-2-6-16-15(5-1)19-18(27-16)24-9-7-23(8-10-24)13-17-20-21-22-25(17)12-14-4-3-11-26-14/h1-6,11H,7-10,12-13H2
InChIKeyMCRAHMXSTLFMGF-UHFFFAOYSA-N
XLogP2.71
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole (CID 650572) is 2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole is c1csc(Cn2nnnc2CN2CCN(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is MCRAHMXSTLFMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7S2/c1-2-6-16-15(5-1)19-18(27-16)24-9-7-23(8-10-24)13-17-20-21-22-25(17)12-14-4-3-11-26-14/h1-6,11H,7-10,12-13H2.
What are the key properties of 2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 397.53 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 650572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).