5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide

C23H28N4O5S — CID 22467537

IUPAC5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2NC2CCN(S(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C23H28N4O5S/c1-31-21-7-5-17(13-22(21)32-2)15-25-23(28)19-12-16(14-24)4-6-20(19)26-18-8-10-27(11-9-18)33(3,29)30/h4-7,12-13,18,26H,8-11,15H2,1-3H3,(H,25,28)
InChIKeyIIPZDAMVSONPQO-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.34
Rot. Bonds8

About 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide

5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide (PubChem CID 22467537) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
PubChem CID22467537
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2NC2CCN(S(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C23H28N4O5S/c1-31-21-7-5-17(13-22(21)32-2)15-25-23(28)19-12-16(14-24)4-6-20(19)26-18-8-10-27(11-9-18)33(3,29)30/h4-7,12-13,18,26H,8-11,15H2,1-3H3,(H,25,28)
InChIKeyIIPZDAMVSONPQO-UHFFFAOYSA-N
XLogP2.34
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide
CID 70131165
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride
CID 22467527
tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
CID 22467448
N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 70078289
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 47002026
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 28550165
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride
CID 22467368
2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide
CID 67627989
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide
CID 22467482
N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide
CID 70112914
N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
CID 19701886
(2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
CID 70340497

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide?
The IUPAC name of 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide (CID 22467537) is 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide.
What is the SMILES notation for 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide?
The canonical SMILES for 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide is COc1ccc(CNC(=O)c2cc(C#N)ccc2NC2CCN(S(C)(=O)=O)CC2)cc1OC.
What is the InChIKey of 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide?
The InChIKey is IIPZDAMVSONPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-31-21-7-5-17(13-22(21)32-2)15-25-23(28)19-12-16(14-24)4-6-20(19)26-18-8-10-27(11-9-18)33(3,29)30/h4-7,12-13,18,26H,8-11,15H2,1-3H3,(H,25,28).
What are the key properties of 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide?
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide has a molecular weight of 472.57 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 22467537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).