2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid

C23H30N4O3S — CID 154913475

IUPAC2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid
SMILESCc1ccsc1CN1CCC(CNC(=O)C(C)n2cnc3ccccc32)CC1.O=CO
InChIInChI=1S/C22H28N4OS.CH2O2/c1-16-9-12-28-21(16)14-25-10-7-18(8-11-25)13-23-22(27)17(2)26-15-24-19-5-3-4-6-20(19)26;2-1-3/h3-6,9,12,15,17-18H,7-8,10-11,13-14H2,1-2H3,(H,23,27);1H,(H,2,3)
InChIKeyAGFFNKRSHYQIAO-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.70
Rot. Bonds6

About 2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid

2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid (PubChem CID 154913475) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid
PubChem CID154913475
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid
SMILESCc1ccsc1CN1CCC(CNC(=O)C(C)n2cnc3ccccc32)CC1.O=CO
InChIInChI=1S/C22H28N4OS.CH2O2/c1-16-9-12-28-21(16)14-25-10-7-18(8-11-25)13-23-22(27)17(2)26-15-24-19-5-3-4-6-20(19)26;2-1-3/h3-6,9,12,15,17-18H,7-8,10-11,13-14H2,1-2H3,(H,23,27);1H,(H,2,3)
InChIKeyAGFFNKRSHYQIAO-UHFFFAOYSA-N
XLogP3.70
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid 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

2-(benzimidazol-1-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 50984844
3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid
CID 154915140
(2R)-2-(benzimidazol-1-yl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]propanamide
CID 125177370
(2R)-2-(benzimidazol-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
CID 95148434
(2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide
CID 39041110
2-(benzimidazol-1-yl)-N-(2-hydroxypentyl)propanamide
CID 115700986
(2R)-2-(benzimidazol-1-yl)-1-[4-(cyclopropylmethyl)piperazin-1-yl]propan-1-one
CID 95585308
benzyl 2-[2-(benzimidazol-1-yl)propanoylamino]acetate
CID 43063893
N-[2-[2-(benzimidazol-1-yl)propanoylamino]ethyl]benzamide
CID 42959454
N-(3,3-diphenylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
CID 35269814
(2R)-1-[4-[[(3-methylthiophen-2-yl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95274120
2-(benzimidazol-1-yl)-N-(3-hydroxy-4-methoxybutyl)propanamide
CID 103876740

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid?
The IUPAC name of 2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid (CID 154913475) is 2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid?
The canonical SMILES for 2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid is Cc1ccsc1CN1CCC(CNC(=O)C(C)n2cnc3ccccc32)CC1.O=CO.
What is the InChIKey of 2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid?
The InChIKey is AGFFNKRSHYQIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS.CH2O2/c1-16-9-12-28-21(16)14-25-10-7-18(8-11-25)13-23-22(27)17(2)26-15-24-19-5-3-4-6-20(19)26;2-1-3/h3-6,9,12,15,17-18H,7-8,10-11,13-14H2,1-2H3,(H,23,27);1H,(H,2,3).
What are the key properties of 2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid?
2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid has a molecular weight of 442.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid is sourced from PubChem (CID 154913475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).