4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide

C27H34FN5O3S2 — CID 22958660

IUPAC4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
SMILESCSc1ccc(Cn2cncc2CCNC(=O)C2CN(CCc3ccccc3F)CCN2S(C)(=O)=O)cc1
InChIInChI=1S/C27H34FN5O3S2/c1-37-24-9-7-21(8-10-24)18-32-20-29-17-23(32)11-13-30-27(34)26-19-31(15-16-33(26)38(2,35)36)14-12-22-5-3-4-6-25(22)28/h3-10,17,20,26H,11-16,18-19H2,1-2H3,(H,30,34)
InChIKeyCRAYCNGNJOMJMK-UHFFFAOYSA-N
MW559.73 g/mol
LogP2.64
Rot. Bonds11

About 4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide

4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide (PubChem CID 22958660) has the molecular formula C27H34FN5O3S2 and a molecular weight of 559.73 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
PubChem CID22958660
Molecular FormulaC27H34FN5O3S2
Molecular Weight559.73 g/mol
Exact Mass559.21
IUPAC Name4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
SMILESCSc1ccc(Cn2cncc2CCNC(=O)C2CN(CCc3ccccc3F)CCN2S(C)(=O)=O)cc1
InChIInChI=1S/C27H34FN5O3S2/c1-37-24-9-7-21(8-10-24)18-32-20-29-17-23(32)11-13-30-27(34)26-19-31(15-16-33(26)38(2,35)36)14-12-22-5-3-4-6-25(22)28/h3-10,17,20,26H,11-16,18-19H2,1-2H3,(H,30,34)
InChIKeyCRAYCNGNJOMJMK-UHFFFAOYSA-N
XLogP2.64
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
CID 22958677
N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide
CID 22958759
4-[2-(3-chlorophenyl)ethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
CID 22958667
4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 22958663
N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide
CID 22958780
2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide
CID 22958783
N-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]-4-hexyl-1-methylsulfinylpiperazine-2-carboxamide
CID 22958728
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 67582042
methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate
CID 22958720
5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 70274484
1-N-cyclohexyl-2-N-[2-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1,2-dicarboxamide
CID 22958799
4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 22958700

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide (CID 22958660) is 4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide is CSc1ccc(Cn2cncc2CCNC(=O)C2CN(CCc3ccccc3F)CCN2S(C)(=O)=O)cc1.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide?
The InChIKey is CRAYCNGNJOMJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3S2/c1-37-24-9-7-21(8-10-24)18-32-20-29-17-23(32)11-13-30-27(34)26-19-31(15-16-33(26)38(2,35)36)14-12-22-5-3-4-6-25(22)28/h3-10,17,20,26H,11-16,18-19H2,1-2H3,(H,30,34).
What are the key properties of 4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide?
4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide has a molecular weight of 559.73 g/mol, XLogP of 2.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 22958660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).