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

C28H37N5O2S — CID 46932688

IUPAC2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
SMILESCC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(C(=O)c5cccs5)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C28H37N5O2S/c1-19(2)26-30-23-6-3-5-22(25(23)31-26)27(34)29-17-20-8-12-32(13-9-20)18-21-10-14-33(15-11-21)28(35)24-7-4-16-36-24/h3-7,16,19-21H,8-15,17-18H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyBBEHJUYJVPFQBD-UHFFFAOYSA-N
MW507.70 g/mol
LogP4.74
Rot. Bonds7

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

2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 46932688) has the molecular formula C28H37N5O2S and a molecular weight of 507.70 g/mol. Its IUPAC name is 2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
PubChem CID46932688
Molecular FormulaC28H37N5O2S
Molecular Weight507.70 g/mol
Exact Mass507.27
IUPAC Name2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
SMILESCC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(C(=O)c5cccs5)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C28H37N5O2S/c1-19(2)26-30-23-6-3-5-22(25(23)31-26)27(34)29-17-20-8-12-32(13-9-20)18-21-10-14-33(15-11-21)28(35)24-7-4-16-36-24/h3-7,16,19-21H,8-15,17-18H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyBBEHJUYJVPFQBD-UHFFFAOYSA-N
XLogP4.74
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.70
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 46932597
N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 66810936
methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 71712328
N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71811713
N-[[1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71712327
N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71714541
N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 90521319
2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 58932987
tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 151390789
1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone
CID 167783971
1-methyl-N-[[1-[2-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 60618189
N-[[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 131893384

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide (CID 46932688) is 2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide is CC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(C(=O)c5cccs5)CC4)CC3)cccc2[nH]1.
What is the InChIKey of 2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is BBEHJUYJVPFQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S/c1-19(2)26-30-23-6-3-5-22(25(23)31-26)27(34)29-17-20-8-12-32(13-9-20)18-21-10-14-33(15-11-21)28(35)24-7-4-16-36-24/h3-7,16,19-21H,8-15,17-18H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of 2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide?
2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 507.70 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 46932688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).