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

C16H16BN5O4S — CID 142785517

IUPAC[6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid
SMILESCCNC(=O)Nc1cc(-c2nc(-c3ccccn3)cs2)c(OB(O)O)cn1
InChIInChI=1S/C16H16BN5O4S/c1-2-18-16(23)22-14-7-10(13(8-20-14)26-17(24)25)15-21-12(9-27-15)11-5-3-4-6-19-11/h3-9,24-25H,2H2,1H3,(H2,18,20,22,23)
InChIKeyKOYPBCWAUNYDKP-UHFFFAOYSA-N
MW385.21 g/mol
LogP1.76
Rot. Bonds6

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

[6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid (PubChem CID 142785517) has the molecular formula C16H16BN5O4S and a molecular weight of 385.21 g/mol. Its IUPAC name is [6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid.

Molecular Properties

Compound Name[6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid
PubChem CID142785517
Molecular FormulaC16H16BN5O4S
Molecular Weight385.21 g/mol
Exact Mass385.10
IUPAC Name[6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid
SMILESCCNC(=O)Nc1cc(-c2nc(-c3ccccn3)cs2)c(OB(O)O)cn1
InChIInChI=1S/C16H16BN5O4S/c1-2-18-16(23)22-14-7-10(13(8-20-14)26-17(24)25)15-21-12(9-27-15)11-5-3-4-6-19-11/h3-9,24-25H,2H2,1H3,(H2,18,20,22,23)
InChIKeyKOYPBCWAUNYDKP-UHFFFAOYSA-N
XLogP1.76
TPSA129.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid
CID 142785516
[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
1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea
CID 67057331
3-[6-(ethylcarbamoylamino)-4-(4-ethyl-1,3-thiazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide
CID 59208491
ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
CID 67289068
1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)urea
CID 58824766
1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
CID 67447739
5-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 2462544
5-[6-(ethylcarbamoylamino)-4-[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxamide
CID 143854950
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
ethyl 5-[6-(ethylcarbamoylamino)-4-[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
CID 67288900

Frequently Asked Questions

What is the IUPAC name of [6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid?
The IUPAC name of [6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid (CID 142785517) is [6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid.
What is the SMILES notation for [6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid?
The canonical SMILES for [6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid is CCNC(=O)Nc1cc(-c2nc(-c3ccccn3)cs2)c(OB(O)O)cn1.
What is the InChIKey of [6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid?
The InChIKey is KOYPBCWAUNYDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BN5O4S/c1-2-18-16(23)22-14-7-10(13(8-20-14)26-17(24)25)15-21-12(9-27-15)11-5-3-4-6-19-11/h3-9,24-25H,2H2,1H3,(H2,18,20,22,23).
What are the key properties of [6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid?
[6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid has a molecular weight of 385.21 g/mol, XLogP of 1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(ethylcarbamoylamino)-4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid is sourced from PubChem (CID 142785517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).