N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide

C20H18FN3OS — CID 71962590

IUPACN-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NCCSc1ncc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C20H18FN3OS/c21-17-9-7-16(8-10-17)18-14-23-20(24-18)26-13-12-22-19(25)11-6-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,22,25)(H,23,24)
InChIKeyBEJURNUAJLDHKU-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.14
Rot. Bonds7

About N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide

N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide (PubChem CID 71962590) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide
PubChem CID71962590
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC NameN-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NCCSc1ncc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C20H18FN3OS/c21-17-9-7-16(8-10-17)18-14-23-20(24-18)26-13-12-22-19(25)11-6-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,22,25)(H,23,24)
InChIKeyBEJURNUAJLDHKU-UHFFFAOYSA-N
XLogP4.14
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-carboxamide
CID 18575464
3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
CID 18575448
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 860011
(E)-N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 166721195
N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide
CID 4061061
(E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride
CID 159218702
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one
CID 47163722
N'-(3-chloro-4-methylphenyl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide
CID 18575519
3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-methylpropane-1-sulfonamide
CID 71878203

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide (CID 71962590) is N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NCCSc1ncc(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is BEJURNUAJLDHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3OS/c21-17-9-7-16(8-10-17)18-14-23-20(24-18)26-13-12-22-19(25)11-6-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,22,25)(H,23,24).
What are the key properties of N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide?
N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 367.45 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71962590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).