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

C22H30N4O3S — CID 59192417

IUPAC1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILES[C-]#[N+]C(C)S(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C(C)=O)CC1
InChIInChI=1S/C22H30N4O3S/c1-15(23-6)30(28,29)18-7-8-20-19(13-18)24-21(22(3,4)5)26(20)14-17-9-11-25(12-10-17)16(2)27/h7-8,13,15,17H,9-12,14H2,1-5H3
InChIKeyFDNFOEKVFAFFJK-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.63
Rot. Bonds4

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

1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 59192417) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID59192417
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILES[C-]#[N+]C(C)S(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C(C)=O)CC1
InChIInChI=1S/C22H30N4O3S/c1-15(23-6)30(28,29)18-7-8-20-19(13-18)24-21(22(3,4)5)26(20)14-17-9-11-25(12-10-17)16(2)27/h7-8,13,15,17H,9-12,14H2,1-5H3
InChIKeyFDNFOEKVFAFFJK-UHFFFAOYSA-N
XLogP3.63
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (CID 59192417) is 1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is [C-]#[N+]C(C)S(=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-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is FDNFOEKVFAFFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-15(23-6)30(28,29)18-7-8-20-19(13-18)24-21(22(3,4)5)26(20)14-17-9-11-25(12-10-17)16(2)27/h7-8,13,15,17H,9-12,14H2,1-5H3.
What are the key properties of 1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 430.57 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59192417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).