3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C24H26N4O3S — CID 136910577

IUPAC3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(O)=C(C#N)c3nc4ccccc4n3C)cc2)C1
InChIInChI=1S/C24H26N4O3S/c1-16-12-17(2)15-28(14-16)32(30,31)19-10-8-18(9-11-19)23(29)20(13-25)24-26-21-6-4-5-7-22(21)27(24)3/h4-11,16-17,29H,12,14-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyWFDUJHTXYGQITK-IRXDYDNUSA-N
MW450.56 g/mol
LogP4.19
Rot. Bonds4

About 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 136910577) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID136910577
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(O)=C(C#N)c3nc4ccccc4n3C)cc2)C1
InChIInChI=1S/C24H26N4O3S/c1-16-12-17(2)15-28(14-16)32(30,31)19-10-8-18(9-11-19)23(29)20(13-25)24-26-21-6-4-5-7-22(21)27(24)3/h4-11,16-17,29H,12,14-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyWFDUJHTXYGQITK-IRXDYDNUSA-N
XLogP4.19
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile
CID 135401595
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile
CID 3449525
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 135521654
(Z)-3-(4-fluorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135521703
3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 3286676
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate
CID 135883660
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 135432528
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 136761991
(E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135575797
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2873155

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 136910577) is 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(O)=C(C#N)c3nc4ccccc4n3C)cc2)C1.
What is the InChIKey of 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is WFDUJHTXYGQITK-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16-12-17(2)15-28(14-16)32(30,31)19-10-8-18(9-11-19)23(29)20(13-25)24-26-21-6-4-5-7-22(21)27(24)3/h4-11,16-17,29H,12,14-15H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 450.56 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 136910577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).