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

C17H18BN5O5S — CID 142785505

IUPAC[6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid
SMILESCCNC(=O)Nc1cc(-c2nc(-c3cccc(OC)n3)cs2)c(OB(O)O)cn1
InChIInChI=1S/C17H18BN5O5S/c1-3-19-17(24)23-14-7-10(13(8-20-14)28-18(25)26)16-22-12(9-29-16)11-5-4-6-15(21-11)27-2/h4-9,25-26H,3H2,1-2H3,(H2,19,20,23,24)
InChIKeyWLPVQKGOSMUZPV-UHFFFAOYSA-N
MW415.24 g/mol
LogP1.77
Rot. Bonds7

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

[6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid (PubChem CID 142785505) has the molecular formula C17H18BN5O5S and a molecular weight of 415.24 g/mol. Its IUPAC name is [6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid.

Molecular Properties

Compound Name[6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid
PubChem CID142785505
Molecular FormulaC17H18BN5O5S
Molecular Weight415.24 g/mol
Exact Mass415.11
IUPAC Name[6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid
SMILESCCNC(=O)Nc1cc(-c2nc(-c3cccc(OC)n3)cs2)c(OB(O)O)cn1
InChIInChI=1S/C17H18BN5O5S/c1-3-19-17(24)23-14-7-10(13(8-20-14)28-18(25)26)16-22-12(9-29-16)11-5-4-6-15(21-11)27-2/h4-9,25-26H,3H2,1-2H3,(H2,19,20,23,24)
InChIKeyWLPVQKGOSMUZPV-UHFFFAOYSA-N
XLogP1.77
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid with MolForge

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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-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]oxyboronic acid
CID 142785516
methyl 4-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-2-carboxylate
CID 67288491
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
3-[6-(ethylcarbamoylamino)-4-(4-ethyl-1,3-thiazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide
CID 59208491
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
N-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide
CID 176859684
ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
CID 67289068
N-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-2-phenylpyridine-3-carboxamide
CID 176858893
1-[5-bromo-4-(4-cyclohexyl-1,3-thiazol-2-yl)-2-pyridinyl]-3-ethylurea
CID 68641027

Frequently Asked Questions

What is the IUPAC name of [6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid?
The IUPAC name of [6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid (CID 142785505) is [6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid.
What is the SMILES notation for [6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid?
The canonical SMILES for [6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid is CCNC(=O)Nc1cc(-c2nc(-c3cccc(OC)n3)cs2)c(OB(O)O)cn1.
What is the InChIKey of [6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid?
The InChIKey is WLPVQKGOSMUZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BN5O5S/c1-3-19-17(24)23-14-7-10(13(8-20-14)28-18(25)26)16-22-12(9-29-16)11-5-4-6-15(21-11)27-2/h4-9,25-26H,3H2,1-2H3,(H2,19,20,23,24).
What are the key properties of [6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid?
[6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid has a molecular weight of 415.24 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(ethylcarbamoylamino)-4-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridinyl]oxyboronic acid is sourced from PubChem (CID 142785505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).