ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C27H39B2N7O6S — CID 158670935

IUPACethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC1(C)OB(c2cccc3nc(N)nn23)OC1(C)C.CCOC(=O)NC(=S)Nc1cccc(B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C15H22BN3O4S.C12H17BN4O2/c1-6-21-13(20)19-12(24)18-11-9-7-8-10(17-11)16-22-14(2,3)15(4,5)23-16;1-11(2)12(3,4)19-13(18-11)8-6-5-7-9-15-10(14)16-17(8)9/h7-9H,6H2,1-5H3,(H2,17,18,19,20,24);5-7H,1-4H3,(H2,14,16)
InChIKeyIDYBQGSMLIGOIZ-UHFFFAOYSA-N
MW611.34 g/mol
LogP2.43
Rot. Bonds4

About ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 158670935) has the molecular formula C27H39B2N7O6S and a molecular weight of 611.34 g/mol. Its IUPAC name is ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Nameethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID158670935
Molecular FormulaC27H39B2N7O6S
Molecular Weight611.34 g/mol
Exact Mass611.29
IUPAC Nameethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC1(C)OB(c2cccc3nc(N)nn23)OC1(C)C.CCOC(=O)NC(=S)Nc1cccc(B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C15H22BN3O4S.C12H17BN4O2/c1-6-21-13(20)19-12(24)18-11-9-7-8-10(17-11)16-22-14(2,3)15(4,5)23-16;1-11(2)12(3,4)19-13(18-11)8-6-5-7-9-15-10(14)16-17(8)9/h7-9H,6H2,1-5H3,(H2,17,18,19,20,24);5-7H,1-4H3,(H2,14,16)
InChIKeyIDYBQGSMLIGOIZ-UHFFFAOYSA-N
XLogP2.43
TPSA156.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.34
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 158670935) is ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CC1(C)OB(c2cccc3nc(N)nn23)OC1(C)C.CCOC(=O)NC(=S)Nc1cccc(B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is IDYBQGSMLIGOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN3O4S.C12H17BN4O2/c1-6-21-13(20)19-12(24)18-11-9-7-8-10(17-11)16-22-14(2,3)15(4,5)23-16;1-11(2)12(3,4)19-13(18-11)8-6-5-7-9-15-10(14)16-17(8)9/h7-9H,6H2,1-5H3,(H2,17,18,19,20,24);5-7H,1-4H3,(H2,14,16).
What are the key properties of ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 611.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 158670935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).