N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide

C23H20N4O2S — CID 73355724

IUPACN-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide
SMILESCO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cc(-c3ccccc3)cs2)c1
InChIInChI=1S/C23H20N4O2S/c1-16(26-29-2)18-8-9-21(27-11-10-24-15-27)20(12-18)25-23(28)22-13-19(14-30-22)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,25,28)/b26-16+
InChIKeyMRIBKYPLCHHHKJ-WGOQTCKBSA-N
MW416.51 g/mol
LogP5.22
Rot. Bonds6

About N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide

N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide (PubChem CID 73355724) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide
PubChem CID73355724
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC NameN-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide
SMILESCO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cc(-c3ccccc3)cs2)c1
InChIInChI=1S/C23H20N4O2S/c1-16(26-29-2)18-8-9-21(27-11-10-24-15-27)20(12-18)25-23(28)22-13-19(14-30-22)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,25,28)/b26-16+
InChIKeyMRIBKYPLCHHHKJ-WGOQTCKBSA-N
XLogP5.22
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)thiophene-2-carboxamide
CID 7080336
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-4-yl)thiophene-2-carboxamide
CID 11489351
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-3-yl)thiophene-2-carboxamide
CID 25190527
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylbenzamide
CID 24685445
N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxamide
CID 695176
N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)thiophene-2-carboxamide
CID 6462583
1-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10114123
N-cyclohexyl-N-methyl-1-(3-(methylamino)-3-oxopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10151831
N-cyclohexyl-N-methyl-1-propyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10194689
1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10195646
1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10288395
1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10310783

Frequently Asked Questions

What is the IUPAC name of N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide?
The IUPAC name of N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide (CID 73355724) is N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide is CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cc(-c3ccccc3)cs2)c1.
What is the InChIKey of N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide?
The InChIKey is MRIBKYPLCHHHKJ-WGOQTCKBSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-16(26-29-2)18-8-9-21(27-11-10-24-15-27)20(12-18)25-23(28)22-13-19(14-30-22)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,25,28)/b26-16+.
What are the key properties of N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide?
N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-phenylthiophene-2-carboxamide is sourced from PubChem (CID 73355724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).