N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide

C33H39N3O3S — CID 4543196

IUPACN-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)NCCSc2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n2CCC)cc1
InChIInChI=1S/C33H39N3O3S/c1-5-7-8-24-9-11-27(12-10-24)32(37)34-21-23-40-33-35-30(25-13-17-28(38-3)18-14-25)31(36(33)22-6-2)26-15-19-29(39-4)20-16-26/h9-20H,5-8,21-23H2,1-4H3,(H,34,37)
InChIKeyAXMJTKQYHGRODR-UHFFFAOYSA-N
MW557.76 g/mol
LogP7.51
Rot. Bonds14

About N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide

N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide (PubChem CID 4543196) has the molecular formula C33H39N3O3S and a molecular weight of 557.76 g/mol. Its IUPAC name is N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide.

Molecular Properties

Compound NameN-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide
PubChem CID4543196
Molecular FormulaC33H39N3O3S
Molecular Weight557.76 g/mol
Exact Mass557.27
IUPAC NameN-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)NCCSc2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n2CCC)cc1
InChIInChI=1S/C33H39N3O3S/c1-5-7-8-24-9-11-27(12-10-24)32(37)34-21-23-40-33-35-30(25-13-17-28(38-3)18-14-25)31(36(33)22-6-2)26-15-19-29(39-4)20-16-26/h9-20H,5-8,21-23H2,1-4H3,(H,34,37)
InChIKeyAXMJTKQYHGRODR-UHFFFAOYSA-N
XLogP7.51
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide
CID 4534418
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide
CID 3925766
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]propanamide
CID 4553350
5-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-N-pentylpentanamide
CID 3280619
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea
CID 3375678
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea
CID 42657911
N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-cyclopentylpropanamide
CID 3984603
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-4-fluorobenzamide
CID 5137693
N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide
CID 3900289
N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide
CID 42725781
1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea
CID 3625791
N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide
CID 4588239

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide?
The IUPAC name of N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide (CID 4543196) is N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide.
What is the SMILES notation for N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide?
The canonical SMILES for N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide is CCCCc1ccc(C(=O)NCCSc2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n2CCC)cc1.
What is the InChIKey of N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide?
The InChIKey is AXMJTKQYHGRODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3S/c1-5-7-8-24-9-11-27(12-10-24)32(37)34-21-23-40-33-35-30(25-13-17-28(38-3)18-14-25)31(36(33)22-6-2)26-15-19-29(39-4)20-16-26/h9-20H,5-8,21-23H2,1-4H3,(H,34,37).
What are the key properties of N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide?
N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide has a molecular weight of 557.76 g/mol, XLogP of 7.51, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide is sourced from PubChem (CID 4543196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).