2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid

C21H23N7O2S2 — CID 127041445

IUPAC2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1
InChIInChI=1S/C21H23N7O2S2/c1-2-17(19-23-24-25-28(19)13-15-4-3-11-31-15)26-7-9-27(10-8-26)21-22-16-6-5-14(20(29)30)12-18(16)32-21/h3-6,11-12,17H,2,7-10,13H2,1H3,(H,29,30)
InChIKeyMKXHNSMBQPKCPV-UHFFFAOYSA-N
MW469.60 g/mol
LogP3.36
Rot. Bonds7

About 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid

2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 127041445) has the molecular formula C21H23N7O2S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID127041445
Molecular FormulaC21H23N7O2S2
Molecular Weight469.60 g/mol
Exact Mass469.14
IUPAC Name2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1
InChIInChI=1S/C21H23N7O2S2/c1-2-17(19-23-24-25-28(19)13-15-4-3-11-31-15)26-7-9-27(10-8-26)21-22-16-6-5-14(20(29)30)12-18(16)32-21/h3-6,11-12,17H,2,7-10,13H2,1H3,(H,29,30)
InChIKeyMKXHNSMBQPKCPV-UHFFFAOYSA-N
XLogP3.36
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-6-carboxylic acid?
The IUPAC name of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 127041445) is 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid is CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1.
What is the InChIKey of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is MKXHNSMBQPKCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S2/c1-2-17(19-23-24-25-28(19)13-15-4-3-11-31-15)26-7-9-27(10-8-26)21-22-16-6-5-14(20(29)30)12-18(16)32-21/h3-6,11-12,17H,2,7-10,13H2,1H3,(H,29,30).
What are the key properties of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 469.60 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-6-carboxylic acid is sourced from PubChem (CID 127041445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).