1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane

C22H29BN4O3S — CID 143598428

IUPAC1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane
SMILESCC.CCNC(=O)Nc1nc2cc(B3OCC(C)(C)CO3)cc(-c3cccnc3)c2s1
InChIInChI=1S/C20H23BN4O3S.C2H6/c1-4-23-18(26)25-19-24-16-9-14(21-27-11-20(2,3)12-28-21)8-15(17(16)29-19)13-6-5-7-22-10-13;1-2/h5-10H,4,11-12H2,1-3H3,(H2,23,24,25,26);1-2H3
InChIKeyVNLJXOFCUAUZLM-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.29
Rot. Bonds4

About 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane

1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane (PubChem CID 143598428) has the molecular formula C22H29BN4O3S and a molecular weight of 440.38 g/mol. Its IUPAC name is 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane.

Molecular Properties

Compound Name1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane
PubChem CID143598428
Molecular FormulaC22H29BN4O3S
Molecular Weight440.38 g/mol
Exact Mass440.21
IUPAC Name1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane
SMILESCC.CCNC(=O)Nc1nc2cc(B3OCC(C)(C)CO3)cc(-c3cccnc3)c2s1
InChIInChI=1S/C20H23BN4O3S.C2H6/c1-4-23-18(26)25-19-24-16-9-14(21-27-11-20(2,3)12-28-21)8-15(17(16)29-19)13-6-5-7-22-10-13;1-2/h5-10H,4,11-12H2,1-3H3,(H2,23,24,25,26);1-2H3
InChIKeyVNLJXOFCUAUZLM-UHFFFAOYSA-N
XLogP4.29
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 143598440
1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 24864399
1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
CID 24864583
1-ethyl-3-(5-pyrazol-1-yl-7-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 24864398
1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate
CID 160891760
N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide
CID 90693487
1-ethyl-3-(5-pyridin-3-yl-2-pyridinyl)urea
CID 72712074
1-ethyl-3-[6-[6-(ethylamino)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 89172913
1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082538
1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 71765644
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 72722804
1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 118280483

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane?
The IUPAC name of 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane (CID 143598428) is 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane.
What is the SMILES notation for 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane?
The canonical SMILES for 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane is CC.CCNC(=O)Nc1nc2cc(B3OCC(C)(C)CO3)cc(-c3cccnc3)c2s1.
What is the InChIKey of 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane?
The InChIKey is VNLJXOFCUAUZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN4O3S.C2H6/c1-4-23-18(26)25-19-24-16-9-14(21-27-11-20(2,3)12-28-21)8-15(17(16)29-19)13-6-5-7-22-10-13;1-2/h5-10H,4,11-12H2,1-3H3,(H2,23,24,25,26);1-2H3.
What are the key properties of 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane?
1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane has a molecular weight of 440.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane is sourced from PubChem (CID 143598428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).