[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C25H26N4O5S — CID 136761991

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(O)=C(C#N)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C25H26N4O5S/c1-16-11-17(2)14-29(13-16)35(32,33)19-9-7-18(8-10-19)25(31)34-15-23(30)20(12-26)24-27-21-5-3-4-6-22(21)28-24/h3-10,16-17,30H,11,13-15H2,1-2H3,(H,27,28)/t16-,17-/m0/s1
InChIKeyXSDFVVVSVAMGGX-IRXDYDNUSA-N
MW494.57 g/mol
LogP3.88
Rot. Bonds6

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 136761991) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID136761991
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(O)=C(C#N)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C25H26N4O5S/c1-16-11-17(2)14-29(13-16)35(32,33)19-9-7-18(8-10-19)25(31)34-15-23(30)20(12-26)24-27-21-5-3-4-6-22(21)28-24/h3-10,16-17,30H,11,13-15H2,1-2H3,(H,27,28)/t16-,17-/m0/s1
InChIKeyXSDFVVVSVAMGGX-IRXDYDNUSA-N
XLogP3.88
TPSA136.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 135788617
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 135427177
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 135874226
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3307322
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-propoxybenzoate
CID 135845693
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 135757390
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 137295295
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 135466286
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
N-(1H-benzimidazol-2-yl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2583459
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 135910831
3-O-[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4019188

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 136761991) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(O)=C(C#N)c3nc4ccccc4[nH]3)cc2)C1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is XSDFVVVSVAMGGX-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-16-11-17(2)14-29(13-16)35(32,33)19-9-7-18(8-10-19)25(31)34-15-23(30)20(12-26)24-27-21-5-3-4-6-22(21)28-24/h3-10,16-17,30H,11,13-15H2,1-2H3,(H,27,28)/t16-,17-/m0/s1.
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 494.57 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 136761991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).