N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide

C31H34N4O4S — CID 144678855

IUPACN-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide
SMILESCSC(Cc1ccc(OCc2nc3ccc(Oc4ccccc4N4CCCCC4)cc3n2C)cc1)C(=O)NC=O
InChIInChI=1S/C31H34N4O4S/c1-34-27-19-24(39-28-9-5-4-8-26(28)35-16-6-3-7-17-35)14-15-25(27)33-30(34)20-38-23-12-10-22(11-13-23)18-29(40-2)31(37)32-21-36/h4-5,8-15,19,21,29H,3,6-7,16-18,20H2,1-2H3,(H,32,36,37)
InChIKeyDQFLMDHLTQROAJ-UHFFFAOYSA-N
MW558.70 g/mol
LogP5.48
Rot. Bonds11

About N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide

N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide (PubChem CID 144678855) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide
PubChem CID144678855
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC NameN-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide
SMILESCSC(Cc1ccc(OCc2nc3ccc(Oc4ccccc4N4CCCCC4)cc3n2C)cc1)C(=O)NC=O
InChIInChI=1S/C31H34N4O4S/c1-34-27-19-24(39-28-9-5-4-8-26(28)35-16-6-3-7-17-35)14-15-25(27)33-30(34)20-38-23-12-10-22(11-13-23)18-29(40-2)31(37)32-21-36/h4-5,8-15,19,21,29H,3,6-7,16-18,20H2,1-2H3,(H,32,36,37)
InChIKeyDQFLMDHLTQROAJ-UHFFFAOYSA-N
XLogP5.48
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[1-methyl-6-(2-methylphenoxy)benzimidazol-2-yl]methoxy]benzoate
CID 68661526
3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide
CID 141073954
3-[[1-methyl-6-[(2-methyl-3-pyridinyl)oxy]benzimidazol-2-yl]methoxy]benzoic acid
CID 162643736
3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline
CID 144678945
3-[[6-(4-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662065
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride
CID 139987981
3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
CID 21137739
5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86758434
4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride
CID 68662280
6-(2,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole
CID 144679006
3-[[6-(3-methoxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661491
3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662055

Frequently Asked Questions

What is the IUPAC name of N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide?
The IUPAC name of N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide (CID 144678855) is N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide.
What is the SMILES notation for N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide?
The canonical SMILES for N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide is CSC(Cc1ccc(OCc2nc3ccc(Oc4ccccc4N4CCCCC4)cc3n2C)cc1)C(=O)NC=O.
What is the InChIKey of N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide?
The InChIKey is DQFLMDHLTQROAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-34-27-19-24(39-28-9-5-4-8-26(28)35-16-6-3-7-17-35)14-15-25(27)33-30(34)20-38-23-12-10-22(11-13-23)18-29(40-2)31(37)32-21-36/h4-5,8-15,19,21,29H,3,6-7,16-18,20H2,1-2H3,(H,32,36,37).
What are the key properties of N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide?
N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide has a molecular weight of 558.70 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide is sourced from PubChem (CID 144678855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).