N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide

C21H18N4O3S — CID 59781377

IUPACN-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide
SMILESCc1ccc(-c2nc3ccc(C)cn3c2CNC(=O)c2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18N4O3S/c1-13-3-6-15(7-4-13)20-17(24-11-14(2)5-8-18(24)23-20)10-22-21(26)16-9-19(25(27)28)29-12-16/h3-9,11-12H,10H2,1-2H3,(H,22,26)
InChIKeyWHDJISGSKHNDPI-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.52
Rot. Bonds5

About N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide

N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide (PubChem CID 59781377) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide
PubChem CID59781377
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide
SMILESCc1ccc(-c2nc3ccc(C)cn3c2CNC(=O)c2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18N4O3S/c1-13-3-6-15(7-4-13)20-17(24-11-14(2)5-8-18(24)23-20)10-22-21(26)16-9-19(25(27)28)29-12-16/h3-9,11-12H,10H2,1-2H3,(H,22,26)
InChIKeyWHDJISGSKHNDPI-UHFFFAOYSA-N
XLogP4.52
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide?
The IUPAC name of N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide (CID 59781377) is N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide.
What is the SMILES notation for N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide?
The canonical SMILES for N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide is Cc1ccc(-c2nc3ccc(C)cn3c2CNC(=O)c2csc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide?
The InChIKey is WHDJISGSKHNDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13-3-6-15(7-4-13)20-17(24-11-14(2)5-8-18(24)23-20)10-22-21(26)16-9-19(25(27)28)29-12-16/h3-9,11-12H,10H2,1-2H3,(H,22,26).
What are the key properties of N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide?
N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 59781377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).