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

C20H27N5O3S — CID 23659908

IUPAC1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)n3ccc(N)n3)ccc2n1CC1CCOCC1
InChIInChI=1S/C20H27N5O3S/c1-20(2,3)19-22-16-12-15(29(26,27)25-9-6-18(21)23-25)4-5-17(16)24(19)13-14-7-10-28-11-8-14/h4-6,9,12,14H,7-8,10-11,13H2,1-3H3,(H2,21,23)
InChIKeyDVZOLJGPUTWWQL-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.78
Rot. Bonds4

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

1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine (PubChem CID 23659908) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine.

Molecular Properties

Compound Name1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine
PubChem CID23659908
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)n3ccc(N)n3)ccc2n1CC1CCOCC1
InChIInChI=1S/C20H27N5O3S/c1-20(2,3)19-22-16-12-15(29(26,27)25-9-6-18(21)23-25)4-5-17(16)24(19)13-14-7-10-28-11-8-14/h4-6,9,12,14H,7-8,10-11,13H2,1-3H3,(H2,21,23)
InChIKeyDVZOLJGPUTWWQL-UHFFFAOYSA-N
XLogP2.78
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine?
The IUPAC name of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine (CID 23659908) is 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine.
What is the SMILES notation for 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine?
The canonical SMILES for 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine is CC(C)(C)c1nc2cc(S(=O)(=O)n3ccc(N)n3)ccc2n1CC1CCOCC1.
What is the InChIKey of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine?
The InChIKey is DVZOLJGPUTWWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-20(2,3)19-22-16-12-15(29(26,27)25-9-6-18(21)23-25)4-5-17(16)24(19)13-14-7-10-28-11-8-14/h4-6,9,12,14H,7-8,10-11,13H2,1-3H3,(H2,21,23).
What are the key properties of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine?
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine has a molecular weight of 417.54 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine is sourced from PubChem (CID 23659908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).