5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one

C21H23N5O3S — CID 172895773

IUPAC5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)ccc21
InChIInChI=1S/C21H23N5O3S/c1-24-18-8-7-15(13-19(18)25(2)21(24)27)30(28,29)26-11-9-14(10-12-26)20-22-16-5-3-4-6-17(16)23-20/h3-8,13-14H,9-12H2,1-2H3,(H,22,23)
InChIKeyPZYXKODXYCFQHM-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.32
Rot. Bonds3

About 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one

5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one (PubChem CID 172895773) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
PubChem CID172895773
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)ccc21
InChIInChI=1S/C21H23N5O3S/c1-24-18-8-7-15(13-19(18)25(2)21(24)27)30(28,29)26-11-9-14(10-12-26)20-22-16-5-3-4-6-17(16)23-20/h3-8,13-14H,9-12H2,1-2H3,(H,22,23)
InChIKeyPZYXKODXYCFQHM-UHFFFAOYSA-N
XLogP2.32
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 146025140
6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 18133809
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582836
2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582851
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18268675
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582835
2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
molecular hydrogen;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 142409926
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-fluorobenzamide
CID 16802929
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18575330
5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde
CID 169334306
[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 3223538

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one (CID 172895773) is 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)ccc21.
What is the InChIKey of 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The InChIKey is PZYXKODXYCFQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-24-18-8-7-15(13-19(18)25(2)21(24)27)30(28,29)26-11-9-14(10-12-26)20-22-16-5-3-4-6-17(16)23-20/h3-8,13-14H,9-12H2,1-2H3,(H,22,23).
What are the key properties of 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one has a molecular weight of 425.51 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 172895773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).