[5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid

C13H21BN6O3S — CID 170795364

IUPAC[5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1cccs1
InChIInChI=1S/C13H21BN6O3S/c15-11(5-1-2-6-14(22)23)13-17-18-19-20(13)9-12(21)16-8-10-4-3-7-24-10/h3-4,7,11,22-23H,1-2,5-6,8-9,15H2,(H,16,21)
InChIKeyCNZLUKSKIGFTJU-UHFFFAOYSA-N
MW352.23 g/mol
LogP-0.31
Rot. Bonds10

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

[5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795364) has the molecular formula C13H21BN6O3S and a molecular weight of 352.23 g/mol. Its IUPAC name is [5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795364
Molecular FormulaC13H21BN6O3S
Molecular Weight352.23 g/mol
Exact Mass352.15
IUPAC Name[5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1cccs1
InChIInChI=1S/C13H21BN6O3S/c15-11(5-1-2-6-14(22)23)13-17-18-19-20(13)9-12(21)16-8-10-4-3-7-24-10/h3-4,7,11,22-23H,1-2,5-6,8-9,15H2,(H,16,21)
InChIKeyCNZLUKSKIGFTJU-UHFFFAOYSA-N
XLogP-0.31
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-Cyclopentyl-1,2,3,4-tetrazol-5-YL)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1383755
2-[(1-Cyclohexyl-1,2,3,4-tetrazol-5-YL)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1440820
2-(1-Isopropyl-1H-tetrazol-5-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 649442
US11845767, Example 306
CID 170795405
N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 53623444
N-((1-cyclohexyl-1H-tetrazol-5-yl)methyl)-2-(thiophen-2-yl)acetamide
CID 41568381
N-((1-cyclohexyl-1H-tetrazol-5-yl)methyl)thiophene-2-carboxamide
CID 41568395
N-(2-methyl-1-thiophen-2-ylpropyl)-2-(tetrazol-1-yl)acetamide
CID 45796296
2-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 45793512
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide
CID 128991591
N-[(5-methyl-2-thienyl)methyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide
CID 26331251
2-[5-[[Methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 28097301

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795364) is [5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CC(=O)NCc1cccs1.
What is the InChIKey of [5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is CNZLUKSKIGFTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN6O3S/c15-11(5-1-2-6-14(22)23)13-17-18-19-20(13)9-12(21)16-8-10-4-3-7-24-10/h3-4,7,11,22-23H,1-2,5-6,8-9,15H2,(H,16,21).
What are the key properties of [5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 352.23 g/mol, XLogP of -0.31, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).