N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide

C20H27N5O3S — CID 166343396

IUPACN-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide
SMILESO=C(NC1CCN(Cc2nc3ccccc3[nH]2)CC1)C12CCN(CC1)S(=O)(=O)C2
InChIInChI=1S/C20H27N5O3S/c26-19(20-7-11-25(12-8-20)29(27,28)14-20)21-15-5-9-24(10-6-15)13-18-22-16-3-1-2-4-17(16)23-18/h1-4,15H,5-14H2,(H,21,26)(H,22,23)
InChIKeyYOJLCSXDESBWAX-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.07
Rot. Bonds4

About N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide

N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide (PubChem CID 166343396) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide
PubChem CID166343396
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide
SMILESO=C(NC1CCN(Cc2nc3ccccc3[nH]2)CC1)C12CCN(CC1)S(=O)(=O)C2
InChIInChI=1S/C20H27N5O3S/c26-19(20-7-11-25(12-8-20)29(27,28)14-20)21-15-5-9-24(10-6-15)13-18-22-16-3-1-2-4-17(16)23-18/h1-4,15H,5-14H2,(H,21,26)(H,22,23)
InChIKeyYOJLCSXDESBWAX-UHFFFAOYSA-N
XLogP1.07
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide with MolForge

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Related Compounds

N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-(methanesulfonamido)benzamide
CID 86777811
N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(cyclohexylcarbamoylamino)butanamide
CID 86813158
N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 125433169
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
2-(1H-benzimidazol-2-yl)-N-[(3R)-1-propylpyrrolidin-3-yl]acetamide
CID 126452336
(4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124846890
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110986521
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015039

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide (CID 166343396) is N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide is O=C(NC1CCN(Cc2nc3ccccc3[nH]2)CC1)C12CCN(CC1)S(=O)(=O)C2.
What is the InChIKey of N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide?
The InChIKey is YOJLCSXDESBWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c26-19(20-7-11-25(12-8-20)29(27,28)14-20)21-15-5-9-24(10-6-15)13-18-22-16-3-1-2-4-17(16)23-18/h1-4,15H,5-14H2,(H,21,26)(H,22,23).
What are the key properties of N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide?
N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2,2-dioxo-2λ6-thia-1-azabicyclo[2.2.2]octane-4-carboxamide is sourced from PubChem (CID 166343396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).