2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde

C50H45N12O4S2+ — CID 161363390

IUPAC2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde
SMILESCc1nc2ccc(C=O)cn2c1-c1nc(-c2ccccc2)c(-c2nc[n+](C3CCCCO3)[nH]2)s1.Cc1nc2ccc(C=O)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1
InChIInChI=1S/2C25H22N6O2S/c2*1-16-22(30-13-17(14-32)10-11-19(30)27-16)25-28-21(18-7-3-2-4-8-18)23(34-25)24-26-15-31(29-24)20-9-5-6-12-33-20/h2*2-4,7-8,10-11,13-15,20H,5-6,9,12H2,1H3/p+1
InChIKeyJDPFUBSNSPFFEZ-UHFFFAOYSA-O
MW942.12 g/mol
LogP9.83
Rot. Bonds10

About 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde

2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde (PubChem CID 161363390) has the molecular formula C50H45N12O4S2+ and a molecular weight of 942.12 g/mol. Its IUPAC name is 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde.

Molecular Properties

Compound Name2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde
PubChem CID161363390
Molecular FormulaC50H45N12O4S2+
Molecular Weight942.12 g/mol
Exact Mass941.31
IUPAC Name2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde
SMILESCc1nc2ccc(C=O)cn2c1-c1nc(-c2ccccc2)c(-c2nc[n+](C3CCCCO3)[nH]2)s1.Cc1nc2ccc(C=O)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1
InChIInChI=1S/2C25H22N6O2S/c2*1-16-22(30-13-17(14-32)10-11-19(30)27-16)25-28-21(18-7-3-2-4-8-18)23(34-25)24-26-15-31(29-24)20-9-5-6-12-33-20/h2*2-4,7-8,10-11,13-15,20H,5-6,9,12H2,1H3/p+1
InChIKeyJDPFUBSNSPFFEZ-UHFFFAOYSA-O
XLogP9.83
TPSA176.25 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.12
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-{4-phenyl-5-[1-(tetrahydro-2H-pyran-2-yl)-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl}imidazo[1,2-a]pyridine-6-carbaldehyde
CID 58094904
2-methyl-3-[4-phenyl-5-(4H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde
CID 58094965
2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde
CID 76665790
1-[6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(6-methyl-2-pyridinyl)ethanone;tris(2-(5-methyl-2-pyridinyl)-1-[6-(5-methyl-2H-pyrrol-3-yl)imidazo[1,2-a]pyridin-8-yl]ethanone);1-[6-(5-methyl-2H-pyrrol-3-yl)imidazo[1,2-a]pyridin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-(5-methyl-2H-pyrrol-3-yl)imidazo[1,2-a]pyridin-8-yl]-2-pyridin-2-ylethanone
CID 157607536
2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole;tert-butyl N-[3-[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]propyl]carbamate;tert-butyl N-prop-2-enylcarbamate;3-[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]propan-1-amine
CID 158716029
2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde
CID 160014822
1-[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-(5-methylpyridazin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;tris(2-(5-methyl-2-pyridinyl)-1-[6-(5-methyl-2H-pyrrol-3-yl)imidazo[1,2-a]pyridin-8-yl]ethanone);1-[6-(5-methyl-2H-pyrrol-3-yl)imidazo[1,2-a]pyridin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-(5-methyl-2H-pyrrol-3-yl)imidazo[1,2-a]pyridin-8-yl]-2-pyridin-2-ylethanone
CID 160417336
2-Methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;piperazine-1-carboxylic acid
CID 161921530
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[methyl-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]amino]ethyl]carbamate;N'-methyl-N'-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]ethane-1,2-diamine;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde
CID 161956323

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde?
The IUPAC name of 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde (CID 161363390) is 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde.
What is the SMILES notation for 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde?
The canonical SMILES for 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde is Cc1nc2ccc(C=O)cn2c1-c1nc(-c2ccccc2)c(-c2nc[n+](C3CCCCO3)[nH]2)s1.Cc1nc2ccc(C=O)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1.
What is the InChIKey of 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde?
The InChIKey is JDPFUBSNSPFFEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/2C25H22N6O2S/c2*1-16-22(30-13-17(14-32)10-11-19(30)27-16)25-28-21(18-7-3-2-4-8-18)23(34-25)24-26-15-31(29-24)20-9-5-6-12-33-20/h2*2-4,7-8,10-11,13-15,20H,5-6,9,12H2,1H3/p+1.
What are the key properties of 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde?
2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde has a molecular weight of 942.12 g/mol, XLogP of 9.83, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde;2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde is sourced from PubChem (CID 161363390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).