(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide

C29H29N3O2S — CID 166924592

IUPAC(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
SMILESCCCn1cncc1CSc1ccc(NC(=O)/C=C/c2cccc(-c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C29H29N3O2S/c1-3-17-32-21-30-19-26(32)20-35-28-14-10-25(11-15-28)31-29(33)16-7-22-5-4-6-24(18-22)23-8-12-27(34-2)13-9-23/h4-16,18-19,21H,3,17,20H2,1-2H3,(H,31,33)/b16-7+
InChIKeyDWNVRLOYSUFZFI-FRKPEAEDSA-N
MW483.64 g/mol
LogP6.91
Rot. Bonds10

About (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide

(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (PubChem CID 166924592) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
PubChem CID166924592
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
SMILESCCCn1cncc1CSc1ccc(NC(=O)/C=C/c2cccc(-c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C29H29N3O2S/c1-3-17-32-21-30-19-26(32)20-35-28-14-10-25(11-15-28)31-29(33)16-7-22-5-4-6-24(18-22)23-8-12-27(34-2)13-9-23/h4-16,18-19,21H,3,17,20H2,1-2H3,(H,31,33)/b16-7+
InChIKeyDWNVRLOYSUFZFI-FRKPEAEDSA-N
XLogP6.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247137
(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
CID 163887286
(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[3-(2-methylpropyl)imidazol-4-yl]methylsulfanyl]phenyl]prop-2-enamide
CID 146247061
(E)-3-[3-(4-ethoxyphenyl)phenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide
CID 166924610
(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-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247111
(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-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-butylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247022
(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide
CID 146247000
1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
CID 66154590
(E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 142370001

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (CID 166924592) is (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is CCCn1cncc1CSc1ccc(NC(=O)/C=C/c2cccc(-c3ccc(OC)cc3)c2)cc1.
What is the InChIKey of (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?
The InChIKey is DWNVRLOYSUFZFI-FRKPEAEDSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-3-17-32-21-30-19-26(32)20-35-28-14-10-25(11-15-28)31-29(33)16-7-22-5-4-6-24(18-22)23-8-12-27(34-2)13-9-23/h4-16,18-19,21H,3,17,20H2,1-2H3,(H,31,33)/b16-7+.
What are the key properties of (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?
(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide has a molecular weight of 483.64 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166924592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).