CID 58088248

C15H22BN4OS — CID 58088248

IUPAC—
SMILES[B-][N+]12CCC(CC1)C1(CN=C(Nc3nc(C(C)C)cs3)O1)C2
InChIInChI=1S/C15H22BN4OS/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,3-6,8-9H2,1-2H3,(H,17,18,19)
InChIKeyIOGIGXMZXGFWLO-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.13
Rot. Bonds2

About CID 58088248

CID 58088248 (PubChem CID 58088248) has the molecular formula C15H22BN4OS and a molecular weight of 317.25 g/mol.

Molecular Properties

Compound NameCID 58088248
PubChem CID58088248
Molecular FormulaC15H22BN4OS
Molecular Weight317.25 g/mol
Exact Mass317.16
IUPAC Name—
SMILES[B-][N+]12CCC(CC1)C1(CN=C(Nc3nc(C(C)C)cs3)O1)C2
InChIInChI=1S/C15H22BN4OS/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,3-6,8-9H2,1-2H3,(H,17,18,19)
InChIKeyIOGIGXMZXGFWLO-UHFFFAOYSA-N
XLogP2.13
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.13
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 CID 58088248?
The IUPAC name of CID 58088248 (CID 58088248) is not available.
What is the SMILES notation for CID 58088248?
The canonical SMILES for CID 58088248 is [B-][N+]12CCC(CC1)C1(CN=C(Nc3nc(C(C)C)cs3)O1)C2.
What is the InChIKey of CID 58088248?
The InChIKey is IOGIGXMZXGFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN4OS/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,3-6,8-9H2,1-2H3,(H,17,18,19).
What are the key properties of CID 58088248?
CID 58088248 has a molecular weight of 317.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58088248 is sourced from PubChem (CID 58088248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).