6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine

C28H36N6O2S — CID 11364404

IUPAC6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
SMILESCC(C)CN1CCC(c2nc(-c3ccc4nc(N)n(S(=O)(=O)C(C)C)c4c3)c(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C28H36N6O2S/c1-18(2)17-33-14-12-21(13-15-33)27-31-25(20-8-6-5-7-9-20)26(32-27)22-10-11-23-24(16-22)34(28(29)30-23)37(35,36)19(3)4/h5-11,16,18-19,21H,12-15,17H2,1-4H3,(H2,29,30)(H,31,32)
InChIKeyREKGBSFMGZYROU-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.10
Rot. Bonds7

About 6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine

6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine (PubChem CID 11364404) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is 6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine.

Molecular Properties

Compound Name6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
PubChem CID11364404
Molecular FormulaC28H36N6O2S
Molecular Weight520.70 g/mol
Exact Mass520.26
IUPAC Name6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
SMILESCC(C)CN1CCC(c2nc(-c3ccc4nc(N)n(S(=O)(=O)C(C)C)c4c3)c(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C28H36N6O2S/c1-18(2)17-33-14-12-21(13-15-33)27-31-25(20-8-6-5-7-9-20)26(32-27)22-10-11-23-24(16-22)34(28(29)30-23)37(35,36)19(3)4/h5-11,16,18-19,21H,12-15,17H2,1-4H3,(H2,29,30)(H,31,32)
InChIKeyREKGBSFMGZYROU-UHFFFAOYSA-N
XLogP5.10
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The IUPAC name of 6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine (CID 11364404) is 6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine.
What is the SMILES notation for 6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The canonical SMILES for 6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine is CC(C)CN1CCC(c2nc(-c3ccc4nc(N)n(S(=O)(=O)C(C)C)c4c3)c(-c3ccccc3)[nH]2)CC1.
What is the InChIKey of 6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The InChIKey is REKGBSFMGZYROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-18(2)17-33-14-12-21(13-15-33)27-31-25(20-8-6-5-7-9-20)26(32-27)22-10-11-23-24(16-22)34(28(29)30-23)37(35,36)19(3)4/h5-11,16,18-19,21H,12-15,17H2,1-4H3,(H2,29,30)(H,31,32).
What are the key properties of 6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine has a molecular weight of 520.70 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(2-methylpropyl)piperidin-4-yl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine is sourced from PubChem (CID 11364404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).