2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide

C25H32N4O3S — CID 55843360

IUPAC2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCCCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)Cc1ccc(C#N)cc1
InChIInChI=1S/C25H32N4O3S/c1-3-13-28(18-22-10-8-21(17-26)9-11-22)19-25(30)27-24-16-23(12-7-20(24)2)33(31,32)29-14-5-4-6-15-29/h7-12,16H,3-6,13-15,18-19H2,1-2H3,(H,27,30)
InChIKeyCSDBSMIFUWTWPF-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.89
Rot. Bonds9

About 2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide

2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 55843360) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID55843360
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCCCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)Cc1ccc(C#N)cc1
InChIInChI=1S/C25H32N4O3S/c1-3-13-28(18-22-10-8-21(17-26)9-11-22)19-25(30)27-24-16-23(12-7-20(24)2)33(31,32)29-14-5-4-6-15-29/h7-12,16H,3-6,13-15,18-19H2,1-2H3,(H,27,30)
InChIKeyCSDBSMIFUWTWPF-UHFFFAOYSA-N
XLogP3.89
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butyl(methyl)amino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 31477878
2-[(4-cyanophenyl)methyl-methylamino]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 55628464
2-[bis(prop-2-enyl)amino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 78793369
N-(2-chlorophenyl)-2-[(4-cyanophenyl)methyl-propylamino]acetamide
CID 47056009
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894842
3-cyano-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 40602464
2-[(4-cyanophenyl)methyl-propylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 55841564
2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4796983
2-(cyclopentylamino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4135329
2-(4-ethoxyphenoxy)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 16546031
4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 43003153
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818859

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 55843360) is 2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide is CCCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)Cc1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is CSDBSMIFUWTWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-3-13-28(18-22-10-8-21(17-26)9-11-22)19-25(30)27-24-16-23(12-7-20(24)2)33(31,32)29-14-5-4-6-15-29/h7-12,16H,3-6,13-15,18-19H2,1-2H3,(H,27,30).
What are the key properties of 2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 468.62 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl-propylamino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 55843360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).