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

C21H25N7S2 — CID 647731

IUPAC2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H25N7S2/c1-2-6-18(20-23-24-25-28(20)15-16-7-5-14-29-16)26-10-12-27(13-11-26)21-22-17-8-3-4-9-19(17)30-21/h3-5,7-9,14,18H,2,6,10-13,15H2,1H3
InChIKeyRVUSLGVGYUHCTQ-UHFFFAOYSA-N
MW439.61 g/mol
LogP4.06
Rot. Bonds7

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

2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 647731) has the molecular formula C21H25N7S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID647731
Molecular FormulaC21H25N7S2
Molecular Weight439.61 g/mol
Exact Mass439.16
IUPAC Name2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H25N7S2/c1-2-6-18(20-23-24-25-28(20)15-16-7-5-14-29-16)26-10-12-27(13-11-26)21-22-17-8-3-4-9-19(17)30-21/h3-5,7-9,14,18H,2,6,10-13,15H2,1H3
InChIKeyRVUSLGVGYUHCTQ-UHFFFAOYSA-N
XLogP4.06
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.06
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]butyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole (CID 647731) is 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole is CCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is RVUSLGVGYUHCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7S2/c1-2-6-18(20-23-24-25-28(20)15-16-7-5-14-29-16)26-10-12-27(13-11-26)21-22-17-8-3-4-9-19(17)30-21/h3-5,7-9,14,18H,2,6,10-13,15H2,1H3.
What are the key properties of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 439.61 g/mol, XLogP of 4.06, 7 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]butyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 647731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).