CID 123478978

C15H22BN4OS+ — CID 123478978

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)/q+1
InChIKeyPSLCOIABLUBJGP-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.13
Rot. Bonds2

About CID 123478978

CID 123478978 (PubChem CID 123478978) has the molecular formula C15H22BN4OS+ and a molecular weight of 317.25 g/mol.

Molecular Properties

Compound NameCID 123478978
PubChem CID123478978
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)/q+1
InChIKeyPSLCOIABLUBJGP-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'}

Analyze CID 123478978 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Propan-2-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
CID 57486207
N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58087970
CID 58088248
CID 58088248
CID 58088271
CID 58088271
(3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 87125654
(3R)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 87125763
[3-Hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide
CID 123358267
[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
(5R)-3-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]
CID 151262159

Frequently Asked Questions

What is the IUPAC name of CID 123478978?
The IUPAC name of CID 123478978 (CID 123478978) is not available.
What is the SMILES notation for CID 123478978?
The canonical SMILES for CID 123478978 is [B][N+]12CCC(CC1)C1(CN=C(Nc3nc(C(C)C)cs3)O1)C2.
What is the InChIKey of CID 123478978?
The InChIKey is PSLCOIABLUBJGP-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)/q+1.
What are the key properties of CID 123478978?
CID 123478978 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 123478978 is sourced from PubChem (CID 123478978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).