(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide

C35H41N3O3S — CID 146247061

IUPAC(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide
SMILESCCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(SCc4cncn4CC(C)C)cc3)c2)cc1
InChIInChI=1S/C35H41N3O3S/c1-4-5-19-40-20-21-41-33-14-10-29(11-15-33)30-8-6-7-28(22-30)9-18-35(39)37-31-12-16-34(17-13-31)42-25-32-23-36-26-38(32)24-27(2)3/h6-18,22-23,26-27H,4-5,19-21,24-25H2,1-3H3,(H,37,39)/b18-9+
InChIKeyXFVGQMJWSRNRHL-GIJQJNRQSA-N
MW583.80 g/mol
LogP8.35
Rot. Bonds16

About (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide

(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide (PubChem CID 146247061) has the molecular formula C35H41N3O3S and a molecular weight of 583.80 g/mol. Its IUPAC name is (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide
PubChem CID146247061
Molecular FormulaC35H41N3O3S
Molecular Weight583.80 g/mol
Exact Mass583.29
IUPAC Name(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide
SMILESCCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(SCc4cncn4CC(C)C)cc3)c2)cc1
InChIInChI=1S/C35H41N3O3S/c1-4-5-19-40-20-21-41-33-14-10-29(11-15-33)30-8-6-7-28(22-30)9-18-35(39)37-31-12-16-34(17-13-31)42-25-32-23-36-26-38(32)24-27(2)3/h6-18,22-23,26-27H,4-5,19-21,24-25H2,1-3H3,(H,37,39)/b18-9+
InChIKeyXFVGQMJWSRNRHL-GIJQJNRQSA-N
XLogP8.35
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.80
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247211
(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 166924592
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146246908
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247111
(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide
CID 146247000
(E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146246996
(E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-butylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247022
(E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247137
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 166924793
(E)-3-[3-(4-ethoxyphenyl)phenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide
CID 166924610
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide
CID 166924675
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 166924712

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide (CID 146247061) is (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(SCc4cncn4CC(C)C)cc3)c2)cc1.
What is the InChIKey of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide?
The InChIKey is XFVGQMJWSRNRHL-GIJQJNRQSA-N. The full InChI is InChI=1S/C35H41N3O3S/c1-4-5-19-40-20-21-41-33-14-10-29(11-15-33)30-8-6-7-28(22-30)9-18-35(39)37-31-12-16-34(17-13-31)42-25-32-23-36-26-38(32)24-27(2)3/h6-18,22-23,26-27H,4-5,19-21,24-25H2,1-3H3,(H,37,39)/b18-9+.
What are the key properties of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide?
(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide has a molecular weight of 583.80 g/mol, XLogP of 8.35, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146247061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).