[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid

C17H17BN4O4S — CID 142785516

IUPAC[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid
SMILESCCNC(=O)Nc1cc(-c2nc(-c3ccccc3)cs2)c(OB(O)O)cn1
InChIInChI=1S/C17H17BN4O4S/c1-2-19-17(23)22-15-8-12(14(9-20-15)26-18(24)25)16-21-13(10-27-16)11-6-4-3-5-7-11/h3-10,24-25H,2H2,1H3,(H2,19,20,22,23)
InChIKeyQFRRAYXMAVERQK-UHFFFAOYSA-N
MW384.23 g/mol
LogP2.36
Rot. Bonds6

About [6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid

[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid (PubChem CID 142785516) has the molecular formula C17H17BN4O4S and a molecular weight of 384.23 g/mol. Its IUPAC name is [6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid.

Molecular Properties

Compound Name[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid
PubChem CID142785516
Molecular FormulaC17H17BN4O4S
Molecular Weight384.23 g/mol
Exact Mass384.11
IUPAC Name[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid
SMILESCCNC(=O)Nc1cc(-c2nc(-c3ccccc3)cs2)c(OB(O)O)cn1
InChIInChI=1S/C17H17BN4O4S/c1-2-19-17(23)22-15-8-12(14(9-20-15)26-18(24)25)16-21-13(10-27-16)11-6-4-3-5-7-11/h3-10,24-25H,2H2,1H3,(H2,19,20,22,23)
InChIKeyQFRRAYXMAVERQK-UHFFFAOYSA-N
XLogP2.36
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid
CID 142785517
[6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid
CID 142785505
methyl 4-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-2-carboxylate
CID 67288491
methyl 2-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate
CID 67288957
N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide
CID 59415831
3-[6-(ethylcarbamoylamino)-4-(4-ethyl-1,3-thiazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide
CID 59208491
5-[6-acetamido-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-ethylpyridine-3-carboxylic acid
CID 143855053
5-[6-(ethylcarbamoylamino)-4-[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxamide
CID 143854950
ethyl 5-[6-(ethylcarbamoylamino)-4-[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
CID 67288900
1-ethyl-3-[5-[4-(2-methyl-1,2,4-triazol-3-yl)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea
CID 68640717
4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylic acid
CID 67057335
1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea
CID 90846671

Frequently Asked Questions

What is the IUPAC name of [6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid?
The IUPAC name of [6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid (CID 142785516) is [6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid.
What is the SMILES notation for [6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid?
The canonical SMILES for [6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid is CCNC(=O)Nc1cc(-c2nc(-c3ccccc3)cs2)c(OB(O)O)cn1.
What is the InChIKey of [6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid?
The InChIKey is QFRRAYXMAVERQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BN4O4S/c1-2-19-17(23)22-15-8-12(14(9-20-15)26-18(24)25)16-21-13(10-27-16)11-6-4-3-5-7-11/h3-10,24-25H,2H2,1H3,(H2,19,20,22,23).
What are the key properties of [6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid?
[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid has a molecular weight of 384.23 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid is sourced from PubChem (CID 142785516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).