N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide

C27H25Cl2N3O3S — CID 3900289

IUPACN-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide
SMILESCOc1ccc(-c2nc(SCCNC(=O)c3ccc(Cl)c(Cl)c3)n(C)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25Cl2N3O3S/c1-32-25(18-6-11-21(35-3)12-7-18)24(17-4-9-20(34-2)10-5-17)31-27(32)36-15-14-30-26(33)19-8-13-22(28)23(29)16-19/h4-13,16H,14-15H2,1-3H3,(H,30,33)
InChIKeyILDUIGAPRCMCFM-UHFFFAOYSA-N
MW542.49 g/mol
LogP6.60
Rot. Bonds9

About N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide

N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide (PubChem CID 3900289) has the molecular formula C27H25Cl2N3O3S and a molecular weight of 542.49 g/mol. Its IUPAC name is N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide
PubChem CID3900289
Molecular FormulaC27H25Cl2N3O3S
Molecular Weight542.49 g/mol
Exact Mass541.10
IUPAC NameN-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide
SMILESCOc1ccc(-c2nc(SCCNC(=O)c3ccc(Cl)c(Cl)c3)n(C)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25Cl2N3O3S/c1-32-25(18-6-11-21(35-3)12-7-18)24(17-4-9-20(34-2)10-5-17)31-27(32)36-15-14-30-26(33)19-8-13-22(28)23(29)16-19/h4-13,16H,14-15H2,1-3H3,(H,30,33)
InChIKeyILDUIGAPRCMCFM-UHFFFAOYSA-N
XLogP6.60
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 56.60
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-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide
CID 3925766
3,5-dimethoxy-N-[2-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]benzamide
CID 5034353
N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide
CID 42725822
2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3913121
N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide
CID 4543196
3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1255710
3,4-dichloro-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzamide
CID 34819420
3,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 789214
N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide
CID 45488540
N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide
CID 4588239
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea
CID 42657911
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea
CID 3375678

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide (CID 3900289) is N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide is COc1ccc(-c2nc(SCCNC(=O)c3ccc(Cl)c(Cl)c3)n(C)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide?
The InChIKey is ILDUIGAPRCMCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O3S/c1-32-25(18-6-11-21(35-3)12-7-18)24(17-4-9-20(34-2)10-5-17)31-27(32)36-15-14-30-26(33)19-8-13-22(28)23(29)16-19/h4-13,16H,14-15H2,1-3H3,(H,30,33).
What are the key properties of N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide?
N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide has a molecular weight of 542.49 g/mol, XLogP of 6.60, 9 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-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 3900289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).