(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide

C18H16FN3OS — CID 46642025

IUPAC(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCn1ccnc1C(NC(=O)/C=C/c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3OS/c1-22-11-10-20-18(22)17(13-4-6-14(19)7-5-13)21-16(23)9-8-15-3-2-12-24-15/h2-12,17H,1H3,(H,21,23)/b9-8+
InChIKeyBPETZAMTIDHRCR-CMDGGOBGSA-N
MW341.41 g/mol
LogP3.54
Rot. Bonds5

About (E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 46642025) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is (E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID46642025
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCn1ccnc1C(NC(=O)/C=C/c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3OS/c1-22-11-10-20-18(22)17(13-4-6-14(19)7-5-13)21-16(23)9-8-15-3-2-12-24-15/h2-12,17H,1H3,(H,21,23)/b9-8+
InChIKeyBPETZAMTIDHRCR-CMDGGOBGSA-N
XLogP3.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9247948
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-quinolin-8-ylprop-2-enamide
CID 18209299
(E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55462497
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55491500
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 55444565
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-iodobenzamide
CID 46685190
4-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzene-1,4-dicarboxamide
CID 51272974
(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24529708
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methylbutanamide
CID 51331957
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1H-indole-2-carboxamide
CID 46513330
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methoxypropanamide
CID 110429258
3,5-dichloro-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46512997

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide (CID 46642025) is (E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide is Cn1ccnc1C(NC(=O)/C=C/c1cccs1)c1ccc(F)cc1.
What is the InChIKey of (E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is BPETZAMTIDHRCR-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-22-11-10-20-18(22)17(13-4-6-14(19)7-5-13)21-16(23)9-8-15-3-2-12-24-15/h2-12,17H,1H3,(H,21,23)/b9-8+.
What are the key properties of (E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 341.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 46642025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).