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

C20H23N7S2 — CID 653717

IUPAC2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H23N7S2/c1-2-17(19-22-23-24-27(19)14-15-6-5-13-28-15)25-9-11-26(12-10-25)20-21-16-7-3-4-8-18(16)29-20/h3-8,13,17H,2,9-12,14H2,1H3
InChIKeyIKJTZKNHFLIDBB-UHFFFAOYSA-N
MW425.59 g/mol
LogP3.67
Rot. Bonds6

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

2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 653717) has the molecular formula C20H23N7S2 and a molecular weight of 425.59 g/mol. Its IUPAC name is 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID653717
Molecular FormulaC20H23N7S2
Molecular Weight425.59 g/mol
Exact Mass425.15
IUPAC Name2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H23N7S2/c1-2-17(19-22-23-24-27(19)14-15-6-5-13-28-15)25-9-11-26(12-10-25)20-21-16-7-3-4-8-18(16)29-20/h3-8,13,17H,2,9-12,14H2,1H3
InChIKeyIKJTZKNHFLIDBB-UHFFFAOYSA-N
XLogP3.67
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (CID 653717) is 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is IKJTZKNHFLIDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7S2/c1-2-17(19-22-23-24-27(19)14-15-6-5-13-28-15)25-9-11-26(12-10-25)20-21-16-7-3-4-8-18(16)29-20/h3-8,13,17H,2,9-12,14H2,1H3.
What are the key properties of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 425.59 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 653717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).