5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide

C23H28N4O4S — CID 58010534

IUPAC5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3cncc(C(N)=O)c3)ccc2n1CC1CCOCC1
InChIInChI=1S/C23H28N4O4S/c1-23(2,3)22-26-19-11-17(32(29,30)18-10-16(21(24)28)12-25-13-18)4-5-20(19)27(22)14-15-6-8-31-9-7-15/h4-5,10-13,15H,6-9,14H2,1-3H3,(H2,24,28)
InChIKeyPHUXLEMPBJMNBG-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.09
Rot. Bonds5

About 5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide

5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide (PubChem CID 58010534) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide
PubChem CID58010534
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3cncc(C(N)=O)c3)ccc2n1CC1CCOCC1
InChIInChI=1S/C23H28N4O4S/c1-23(2,3)22-26-19-11-17(32(29,30)18-10-16(21(24)28)12-25-13-18)4-5-20(19)27(22)14-15-6-8-31-9-7-15/h4-5,10-13,15H,6-9,14H2,1-3H3,(H2,24,28)
InChIKeyPHUXLEMPBJMNBG-UHFFFAOYSA-N
XLogP3.09
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-Tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 44449662
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine
CID 57392498
1-(2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidin-5-yl)ethanone
CID 71735986
S-[2-[6-[(1-methylbenzimidazol-5-yl)sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 16051663
2-Tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 24794743
2-Tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-4-ylsulfonylbenzimidazole
CID 44449702
1-[4-[(2-Tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 57390762
N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide
CID 57399435
2-Tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 57402953
N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide
CID 57401192
N-[[5-(benzenesulfonyl)-2-pyridinyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 71726494
N-[[5-(4-morpholin-4-ylphenyl)sulfonyl-2-pyridinyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 71728281

Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide?
The IUPAC name of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide (CID 58010534) is 5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide.
What is the SMILES notation for 5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide?
The canonical SMILES for 5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide is CC(C)(C)c1nc2cc(S(=O)(=O)c3cncc(C(N)=O)c3)ccc2n1CC1CCOCC1.
What is the InChIKey of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide?
The InChIKey is PHUXLEMPBJMNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-23(2,3)22-26-19-11-17(32(29,30)18-10-16(21(24)28)12-25-13-18)4-5-20(19)27(22)14-15-6-8-31-9-7-15/h4-5,10-13,15H,6-9,14H2,1-3H3,(H2,24,28).
What are the key properties of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide?
5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide is sourced from PubChem (CID 58010534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).