2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide

C27H26ClFN4O2S — CID 11168448

IUPAC2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide
SMILESCOc1ccc(N(C)C(=O)CSc2ncc(CN(C)c3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClFN4O2S/c1-31(21-10-6-20(29)7-11-21)17-24-16-30-27(33(24)23-8-4-19(28)5-9-23)36-18-26(34)32(2)22-12-14-25(35-3)15-13-22/h4-16H,17-18H2,1-3H3
InChIKeyWGUSQPZUYCSHMM-UHFFFAOYSA-N
MW525.05 g/mol
LogP6.06
Rot. Bonds9

About 2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide

2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide (PubChem CID 11168448) has the molecular formula C27H26ClFN4O2S and a molecular weight of 525.05 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide
PubChem CID11168448
Molecular FormulaC27H26ClFN4O2S
Molecular Weight525.05 g/mol
Exact Mass524.14
IUPAC Name2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide
SMILESCOc1ccc(N(C)C(=O)CSc2ncc(CN(C)c3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClFN4O2S/c1-31(21-10-6-20(29)7-11-21)17-24-16-30-27(33(24)23-8-4-19(28)5-9-23)36-18-26(34)32(2)22-12-14-25(35-3)15-13-22/h4-16H,17-18H2,1-3H3
InChIKeyWGUSQPZUYCSHMM-UHFFFAOYSA-N
XLogP6.06
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide (CID 11168448) is 2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide is COc1ccc(N(C)C(=O)CSc2ncc(CN(C)c3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide?
The InChIKey is WGUSQPZUYCSHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O2S/c1-31(21-10-6-20(29)7-11-21)17-24-16-30-27(33(24)23-8-4-19(28)5-9-23)36-18-26(34)32(2)22-12-14-25(35-3)15-13-22/h4-16H,17-18H2,1-3H3.
What are the key properties of 2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide?
2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide has a molecular weight of 525.05 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 11168448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).