3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide

C23H32N6O3S — CID 5279702

IUPAC3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide
SMILESCc1ccc(O)c(Cn2c(NC3CCN(CCCS(N)(=O)=O)CC3)nc3c(C)cccc32)n1
InChIInChI=1S/C23H32N6O3S/c1-16-5-3-6-20-22(16)27-23(29(20)15-19-21(30)8-7-17(2)25-19)26-18-9-12-28(13-10-18)11-4-14-33(24,31)32/h3,5-8,18,30H,4,9-15H2,1-2H3,(H,26,27)(H2,24,31,32)
InChIKeyZOZLDFWBMGPRCT-UHFFFAOYSA-N
MW472.62 g/mol
LogP2.36
Rot. Bonds8

About 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide

3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide (PubChem CID 5279702) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide
PubChem CID5279702
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide
SMILESCc1ccc(O)c(Cn2c(NC3CCN(CCCS(N)(=O)=O)CC3)nc3c(C)cccc32)n1
InChIInChI=1S/C23H32N6O3S/c1-16-5-3-6-20-22(16)27-23(29(20)15-19-21(30)8-7-17(2)25-19)26-18-9-12-28(13-10-18)11-4-14-33(24,31)32/h3,5-8,18,30H,4,9-15H2,1-2H3,(H,26,27)(H2,24,31,32)
InChIKeyZOZLDFWBMGPRCT-UHFFFAOYSA-N
XLogP2.36
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide?
The IUPAC name of 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide (CID 5279702) is 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide?
The canonical SMILES for 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide is Cc1ccc(O)c(Cn2c(NC3CCN(CCCS(N)(=O)=O)CC3)nc3c(C)cccc32)n1.
What is the InChIKey of 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide?
The InChIKey is ZOZLDFWBMGPRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-16-5-3-6-20-22(16)27-23(29(20)15-19-21(30)8-7-17(2)25-19)26-18-9-12-28(13-10-18)11-4-14-33(24,31)32/h3,5-8,18,30H,4,9-15H2,1-2H3,(H,26,27)(H2,24,31,32).
What are the key properties of 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide?
3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide has a molecular weight of 472.62 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 5279702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).