N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide

C24H37N5O3S — CID 66810955

IUPACN-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C24H37N5O3S/c1-17(2)23-26-21-6-4-5-20(22(21)27-23)24(30)25-15-18-7-11-28(12-8-18)16-19-9-13-29(14-10-19)33(3,31)32/h4-6,17-19H,7-16H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyHRBNJCZQEOOCBP-UHFFFAOYSA-N
MW475.66 g/mol
LogP2.80
Rot. Bonds7

About N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide

N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 66810955) has the molecular formula C24H37N5O3S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID66810955
Molecular FormulaC24H37N5O3S
Molecular Weight475.66 g/mol
Exact Mass475.26
IUPAC NameN-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C24H37N5O3S/c1-17(2)23-26-21-6-4-5-20(22(21)27-23)24(30)25-15-18-7-11-28(12-8-18)16-19-9-13-29(14-10-19)33(3,31)32/h4-6,17-19H,7-16H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyHRBNJCZQEOOCBP-UHFFFAOYSA-N
XLogP2.80
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11960529
Felcisetrag
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2-(1,3-dimethylpyrrolidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 25190749
Macrocyclic Quinoxaline-Pyrrolodihydropiperidinone
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(R)-2-(2-methylpyrrolidin-2-yl)-1H-benzo(d)imidazole-4-carboxamide dihydrochloride
CID 45480520
2-(piperidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 9795674
2-(1-methylpiperidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 9817572
2-(piperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 9903811
2-(1-acetylpiperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide
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2-Phenylbenzimidazole-4-carboxamide
CID 10823781

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide (CID 66810955) is N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide is CC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1.
What is the InChIKey of N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is HRBNJCZQEOOCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3S/c1-17(2)23-26-21-6-4-5-20(22(21)27-23)24(30)25-15-18-7-11-28(12-8-18)16-19-9-13-29(14-10-19)33(3,31)32/h4-6,17-19H,7-16H2,1-3H3,(H,25,30)(H,26,27).
What are the key properties of N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 475.66 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 66810955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).