[5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid

C11H18BN5O2S — CID 170795405

IUPAC[5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1Cc1cccs1
InChIInChI=1S/C11H18BN5O2S/c13-10(5-1-2-6-12(18)19)11-14-15-16-17(11)8-9-4-3-7-20-9/h3-4,7,10,18-19H,1-2,5-6,8,13H2
InChIKeyUDRYHAWPRBLABX-UHFFFAOYSA-N
MW295.18 g/mol
LogP0.43
Rot. Bonds8

About [5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795405) has the molecular formula C11H18BN5O2S and a molecular weight of 295.18 g/mol. Its IUPAC name is [5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795405
Molecular FormulaC11H18BN5O2S
Molecular Weight295.18 g/mol
Exact Mass295.13
IUPAC Name[5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1Cc1cccs1
InChIInChI=1S/C11H18BN5O2S/c13-10(5-1-2-6-12(18)19)11-14-15-16-17(11)8-9-4-3-7-20-9/h3-4,7,10,18-19H,1-2,5-6,8,13H2
InChIKeyUDRYHAWPRBLABX-UHFFFAOYSA-N
XLogP0.43
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid (CID 170795405) is [5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1Cc1cccs1.
What is the InChIKey of [5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is UDRYHAWPRBLABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BN5O2S/c13-10(5-1-2-6-12(18)19)11-14-15-16-17(11)8-9-4-3-7-20-9/h3-4,7,10,18-19H,1-2,5-6,8,13H2.
What are the key properties of [5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 295.18 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).