1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

C22H33N3O4S — CID 57396051

IUPAC1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCOCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C(C)=O)CC1
InChIInChI=1S/C22H33N3O4S/c1-16(26)24-10-8-17(9-11-24)15-25-20-7-6-18(30(27,28)13-12-29-5)14-19(20)23-21(25)22(2,3)4/h6-7,14,17H,8-13,15H2,1-5H3
InChIKeyFEVKIXALEHGMMS-UHFFFAOYSA-N
MW435.59 g/mol
LogP3.01
Rot. Bonds6

About 1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 57396051) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID57396051
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCOCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C(C)=O)CC1
InChIInChI=1S/C22H33N3O4S/c1-16(26)24-10-8-17(9-11-24)15-25-20-7-6-18(30(27,28)13-12-29-5)14-19(20)23-21(25)22(2,3)4/h6-7,14,17H,8-13,15H2,1-5H3
InChIKeyFEVKIXALEHGMMS-UHFFFAOYSA-N
XLogP3.01
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (CID 57396051) is 1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is COCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is FEVKIXALEHGMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-16(26)24-10-8-17(9-11-24)15-25-20-7-6-18(30(27,28)13-12-29-5)14-19(20)23-21(25)22(2,3)4/h6-7,14,17H,8-13,15H2,1-5H3.
What are the key properties of 1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 435.59 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 57396051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).