formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide

C22H24N4O6 — CID 154914749

IUPACformic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide
SMILESCc1cc(=O)cc(C(=O)N2CCC(CNC(=O)c3ccc4nc[nH]c4c3)CC2)o1.O=CO
InChIInChI=1S/C21H22N4O4.CH2O2/c1-13-8-16(26)10-19(29-13)21(28)25-6-4-14(5-7-25)11-22-20(27)15-2-3-17-18(9-15)24-12-23-17;2-1-3/h2-3,8-10,12,14H,4-7,11H2,1H3,(H,22,27)(H,23,24);1H,(H,2,3)
InChIKeyZRONYFBZCRXVHG-UHFFFAOYSA-N
MW440.46 g/mol
LogP1.81
Rot. Bonds4

About formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide

formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 154914749) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Nameformic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide
PubChem CID154914749
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Nameformic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide
SMILESCc1cc(=O)cc(C(=O)N2CCC(CNC(=O)c3ccc4nc[nH]c4c3)CC2)o1.O=CO
InChIInChI=1S/C21H22N4O4.CH2O2/c1-13-8-16(26)10-19(29-13)21(28)25-6-4-14(5-7-25)11-22-20(27)15-2-3-17-18(9-15)24-12-23-17;2-1-3/h2-3,8-10,12,14H,4-7,11H2,1H3,(H,22,27)(H,23,24);1H,(H,2,3)
InChIKeyZRONYFBZCRXVHG-UHFFFAOYSA-N
XLogP1.81
TPSA145.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

N-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932762
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 108554460
3H-benzimidazol-5-yl-[4-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 110745920
N-[(1-ethylpyrrolidin-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 43403017
N-[1-(3-methylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 108554529
N-[(2-methylcyclopentyl)methyl]-3H-benzimidazole-5-carboxamide
CID 107420236
N-[1-(propylcarbamoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 110821957
3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672466
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-methylbenzamide
CID 108557671
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 108556405
butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate
CID 108561542
N-[2-[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]ethyl]-3H-benzimidazole-5-carboxamide
CID 91911279

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide (CID 154914749) is formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide is Cc1cc(=O)cc(C(=O)N2CCC(CNC(=O)c3ccc4nc[nH]c4c3)CC2)o1.O=CO.
What is the InChIKey of formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is ZRONYFBZCRXVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4.CH2O2/c1-13-8-16(26)10-19(29-13)21(28)25-6-4-14(5-7-25)11-22-20(27)15-2-3-17-18(9-15)24-12-23-17;2-1-3/h2-3,8-10,12,14H,4-7,11H2,1H3,(H,22,27)(H,23,24);1H,(H,2,3).
What are the key properties of formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide?
formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 154914749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).