N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid

C21H27N5O5 — CID 171339483

IUPACN-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid
SMILESO=C1CCC(C(=O)NC2CCC(C(=O)NCc3nc4ccccc4[nH]3)CC2)N1.O=CO
InChIInChI=1S/C20H25N5O3.CH2O2/c26-18-10-9-16(25-18)20(28)22-13-7-5-12(6-8-13)19(27)21-11-17-23-14-3-1-2-4-15(14)24-17;2-1-3/h1-4,12-13,16H,5-11H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26);1H,(H,2,3)
InChIKeyJWBGOSOEIAWYKE-UHFFFAOYSA-N
MW429.48 g/mol
LogP0.83
Rot. Bonds5

About N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid

N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid (PubChem CID 171339483) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid
PubChem CID171339483
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC NameN-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid
SMILESO=C1CCC(C(=O)NC2CCC(C(=O)NCc3nc4ccccc4[nH]3)CC2)N1.O=CO
InChIInChI=1S/C20H25N5O3.CH2O2/c26-18-10-9-16(25-18)20(28)22-13-7-5-12(6-8-13)19(27)21-11-17-23-14-3-1-2-4-15(14)24-17;2-1-3/h1-4,12-13,16H,5-11H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26);1H,(H,2,3)
InChIKeyJWBGOSOEIAWYKE-UHFFFAOYSA-N
XLogP0.83
TPSA153.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 78790796
[4-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclohexyl]carbamic acid
CID 155256233
3-amino-N-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119853959
N-(1H-benzimidazol-2-ylmethyl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 78769860
N-(1H-benzimidazol-2-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 7546016
3-(1H-benzimidazol-2-yl)-N-(4-hydroxycyclohexyl)propanamide
CID 43393264
N-(1H-benzimidazol-2-ylmethyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 21008765
N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide
CID 47178137
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid
CID 154909286
N-(1H-benzimidazol-2-ylmethyl)-6-(cyclopropylamino)pyridine-3-carboxamide
CID 71937473
1-acetyl-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-4-carboxamide
CID 110741848
cis-(1R,2S)-N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 41015281

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid?
The IUPAC name of N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid (CID 171339483) is N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid?
The canonical SMILES for N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid is O=C1CCC(C(=O)NC2CCC(C(=O)NCc3nc4ccccc4[nH]3)CC2)N1.O=CO.
What is the InChIKey of N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid?
The InChIKey is JWBGOSOEIAWYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3.CH2O2/c26-18-10-9-16(25-18)20(28)22-13-7-5-12(6-8-13)19(27)21-11-17-23-14-3-1-2-4-15(14)24-17;2-1-3/h1-4,12-13,16H,5-11H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26);1H,(H,2,3).
What are the key properties of N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid?
N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid has a molecular weight of 429.48 g/mol, XLogP of 0.83, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid is sourced from PubChem (CID 171339483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).