[2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide

C15H25BN4OS — CID 123462264

IUPAC[2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
SMILES[BH3-][N+]12CCC(CC1)C1(CN=C(Nc3nc(C(C)C)cs3)O1)C2
InChIInChI=1S/C15H25BN4OS/c1-10(2)12-7-22-14(18-12)19-13-17-8-15(21-13)9-20(16)5-3-11(15)4-6-20/h7,10-11H,3-6,8-9H2,1-2,16H3,(H,17,18,19)
InChIKeyRIZADLUHRDYVTO-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.32
Rot. Bonds2

About [2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide

[2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide (PubChem CID 123462264) has the molecular formula C15H25BN4OS and a molecular weight of 320.27 g/mol. Its IUPAC name is [2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide.

Molecular Properties

Compound Name[2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
PubChem CID123462264
Molecular FormulaC15H25BN4OS
Molecular Weight320.27 g/mol
Exact Mass320.18
IUPAC Name[2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
SMILES[BH3-][N+]12CCC(CC1)C1(CN=C(Nc3nc(C(C)C)cs3)O1)C2
InChIInChI=1S/C15H25BN4OS/c1-10(2)12-7-22-14(18-12)19-13-17-8-15(21-13)9-20(16)5-3-11(15)4-6-20/h7,10-11H,3-6,8-9H2,1-2,16H3,(H,17,18,19)
InChIKeyRIZADLUHRDYVTO-UHFFFAOYSA-N
XLogP1.32
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide?
The IUPAC name of [2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide (CID 123462264) is [2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide.
What is the SMILES notation for [2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide?
The canonical SMILES for [2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide is [BH3-][N+]12CCC(CC1)C1(CN=C(Nc3nc(C(C)C)cs3)O1)C2.
What is the InChIKey of [2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide?
The InChIKey is RIZADLUHRDYVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN4OS/c1-10(2)12-7-22-14(18-12)19-13-17-8-15(21-13)9-20(16)5-3-11(15)4-6-20/h7,10-11H,3-6,8-9H2,1-2,16H3,(H,17,18,19).
What are the key properties of [2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide?
[2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide has a molecular weight of 320.27 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2'-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide is sourced from PubChem (CID 123462264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).