(E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

C28H25N5O2S — CID 24660516

IUPAC(E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccccc1C(NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1nccn1C
InChIInChI=1S/C28H25N5O2S/c1-32-17-16-29-28(32)27(22-11-6-7-12-23(22)35-2)30-25(34)15-14-20-19-33(21-9-4-3-5-10-21)31-26(20)24-13-8-18-36-24/h3-19,27H,1-2H3,(H,30,34)/b15-14+
InChIKeyIWLNJSCKKHDBGC-CCEZHUSRSA-N
MW495.61 g/mol
LogP5.26
Rot. Bonds8

About (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

(E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 24660516) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID24660516
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC Name(E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccccc1C(NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1nccn1C
InChIInChI=1S/C28H25N5O2S/c1-32-17-16-29-28(32)27(22-11-6-7-12-23(22)35-2)30-25(34)15-14-20-19-33(21-9-4-3-5-10-21)31-26(20)24-13-8-18-36-24/h3-19,27H,1-2H3,(H,30,34)/b15-14+
InChIKeyIWLNJSCKKHDBGC-CCEZHUSRSA-N
XLogP5.26
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenyl)-5-methyl-N-pyridin-3-yl-7-thien-2-yl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3243576
N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4058988
(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 5940104
N-[(2-methoxyphenyl)methyl]-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 42375989
1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,5-a]pyrazine-3-carboxamide
CID 134795384
US10100058, Example 110
CID 134540003
CID 45500110
CID 45500110
2-[4-[(4,5-diphenyl-2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 134139205
3-[1-(2-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]-N-(2-thiophen-2-ylethyl)piperidine-1-carboxamide
CID 172435848
(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 73388724
(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 73388811
2-((6-(4-(1H-imidazol-1-yl)phenyl)pyridazin-3-yl)thio)-N-(2-methoxybenzyl)acetamide
CID 18573971

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 24660516) is (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is COc1ccccc1C(NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1nccn1C.
What is the InChIKey of (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is IWLNJSCKKHDBGC-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-32-17-16-29-28(32)27(22-11-6-7-12-23(22)35-2)30-25(34)15-14-20-19-33(21-9-4-3-5-10-21)31-26(20)24-13-8-18-36-24/h3-19,27H,1-2H3,(H,30,34)/b15-14+.
What are the key properties of (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 495.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 24660516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).