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

C16H21BN4OS — CID 137328405

IUPAC[2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
SMILES[BH3-][N+]12CCC(CC1)C1(CN=C(Nc3nc4ccccc4s3)O1)C2
InChIInChI=1S/C16H21BN4OS/c17-21-7-5-11(6-8-21)16(10-21)9-18-14(22-16)20-15-19-12-3-1-2-4-13(12)23-15/h1-4,11H,5-10H2,17H3,(H,18,19,20)
InChIKeyDSRQXAFCLXFDQX-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.35
Rot. Bonds1

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

[2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide (PubChem CID 137328405) has the molecular formula C16H21BN4OS and a molecular weight of 328.25 g/mol. Its IUPAC name is [2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide.

Molecular Properties

Compound Name[2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
PubChem CID137328405
Molecular FormulaC16H21BN4OS
Molecular Weight328.25 g/mol
Exact Mass328.15
IUPAC Name[2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
SMILES[BH3-][N+]12CCC(CC1)C1(CN=C(Nc3nc4ccccc4s3)O1)C2
InChIInChI=1S/C16H21BN4OS/c17-21-7-5-11(6-8-21)16(10-21)9-18-14(22-16)20-15-19-12-3-1-2-4-13(12)23-15/h1-4,11H,5-10H2,17H3,(H,18,19,20)
InChIKeyDSRQXAFCLXFDQX-UHFFFAOYSA-N
XLogP1.35
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide with MolForge

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Related Compounds

CID 58088189
CID 58088189
CID 58088290
CID 58088290
N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088161
N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine
CID 141304714
N-(4-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 134155582
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-(4-bromo-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 175655892
trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine
CID 93453955
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
CID 28832815
N-cyclopent-3-en-1-yl-1,3-benzothiazol-2-amine
CID 115695581
N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 12741817

Frequently Asked Questions

What is the IUPAC name of [2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide?
The IUPAC name of [2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide (CID 137328405) is [2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide.
What is the SMILES notation for [2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide?
The canonical SMILES for [2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide is [BH3-][N+]12CCC(CC1)C1(CN=C(Nc3nc4ccccc4s3)O1)C2.
What is the InChIKey of [2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide?
The InChIKey is DSRQXAFCLXFDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN4OS/c17-21-7-5-11(6-8-21)16(10-21)9-18-14(22-16)20-15-19-12-3-1-2-4-13(12)23-15/h1-4,11H,5-10H2,17H3,(H,18,19,20).
What are the key properties of [2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide?
[2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide has a molecular weight of 328.25 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide is sourced from PubChem (CID 137328405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).