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

C28H28ClN3O4S — CID 42725822

IUPACN-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide
SMILESCOc1ccc(-c2nc(SCCNC(=O)COc3ccc(Cl)cc3)n(C)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H28ClN3O4S/c1-32-27(20-6-12-23(35-3)13-7-20)26(19-4-10-22(34-2)11-5-19)31-28(32)37-17-16-30-25(33)18-36-24-14-8-21(29)9-15-24/h4-15H,16-18H2,1-3H3,(H,30,33)
InChIKeyAUAWMTYWCSYANK-UHFFFAOYSA-N
MW538.07 g/mol
LogP5.71
Rot. Bonds11

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

N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 42725822) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide
PubChem CID42725822
Molecular FormulaC28H28ClN3O4S
Molecular Weight538.07 g/mol
Exact Mass537.15
IUPAC NameN-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide
SMILESCOc1ccc(-c2nc(SCCNC(=O)COc3ccc(Cl)cc3)n(C)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H28ClN3O4S/c1-32-27(20-6-12-23(35-3)13-7-20)26(19-4-10-22(34-2)11-5-19)31-28(32)37-17-16-30-25(33)18-36-24-14-8-21(29)9-15-24/h4-15H,16-18H2,1-3H3,(H,30,33)
InChIKeyAUAWMTYWCSYANK-UHFFFAOYSA-N
XLogP5.71
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide
CID 3900289
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]propanamide
CID 4553350
N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-cyclopentylpropanamide
CID 3984603
N-[3-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanylpropyl]-2-phenoxyacetamide
CID 3889317
2-(4-acetylphenoxy)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 26374064
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 809048
methyl N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]carbamate
CID 108573294
2-(4-chlorophenoxy)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 16978760
5-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-N-pentylpentanamide
CID 3280619
2-(4-chlorophenoxy)-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283314
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(4-bromophenyl)urea
CID 4001851

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide (CID 42725822) is N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide is COc1ccc(-c2nc(SCCNC(=O)COc3ccc(Cl)cc3)n(C)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is AUAWMTYWCSYANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4S/c1-32-27(20-6-12-23(35-3)13-7-20)26(19-4-10-22(34-2)11-5-19)31-28(32)37-17-16-30-25(33)18-36-24-14-8-21(29)9-15-24/h4-15H,16-18H2,1-3H3,(H,30,33).
What are the key properties of N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide?
N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 538.07 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 42725822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).