2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide

C30H31FN4O4S — CID 3190688

IUPAC2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide
SMILESCOc1ccc(OC)c(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SC(C)C(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C30H31FN4O4S/c1-18-7-6-8-19(2)28(18)34-29(37)20(3)40-30-32-16-25(21-9-11-22(31)12-10-21)35(30)17-27(36)33-24-15-23(38-4)13-14-26(24)39-5/h6-16,20H,17H2,1-5H3,(H,33,36)(H,34,37)
InChIKeyGCHFUASGJXJXAF-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.08
Rot. Bonds10

About 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide

2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide (PubChem CID 3190688) has the molecular formula C30H31FN4O4S and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide
PubChem CID3190688
Molecular FormulaC30H31FN4O4S
Molecular Weight562.67 g/mol
Exact Mass562.21
IUPAC Name2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide
SMILESCOc1ccc(OC)c(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SC(C)C(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C30H31FN4O4S/c1-18-7-6-8-19(2)28(18)34-29(37)20(3)40-30-32-16-25(21-9-11-22(31)12-10-21)35(30)17-27(36)33-24-15-23(38-4)13-14-26(24)39-5/h6-16,20H,17H2,1-5H3,(H,33,36)(H,34,37)
InChIKeyGCHFUASGJXJXAF-UHFFFAOYSA-N
XLogP6.08
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1166621
N-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)benzimidazol-1-yl]acetamide
CID 1157477
(2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 1169968
(2S)-N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1170257
N-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2609676
N-(2,5-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500571
2-(4-aminopyrazol-1-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 43445334
N-(2,5-dimethoxyphenyl)-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6469646
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 16543066
(2R)-N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934644
(2R)-N-(2,5-dimethoxyphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345655
N-(2,5-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109544

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide?
The IUPAC name of 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide (CID 3190688) is 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide.
What is the SMILES notation for 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide?
The canonical SMILES for 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide is COc1ccc(OC)c(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SC(C)C(=O)Nc2c(C)cccc2C)c1.
What is the InChIKey of 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide?
The InChIKey is GCHFUASGJXJXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4S/c1-18-7-6-8-19(2)28(18)34-29(37)20(3)40-30-32-16-25(21-9-11-22(31)12-10-21)35(30)17-27(36)33-24-15-23(38-4)13-14-26(24)39-5/h6-16,20H,17H2,1-5H3,(H,33,36)(H,34,37).
What are the key properties of 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide?
2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 562.67 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 3190688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).