N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

C23H24N4O4 — CID 8995765

IUPACN-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESC[C@@H](C(=O)Nc1ccccc1C#N)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H24N4O4/c1-15(22(28)26-19-5-3-2-4-17(19)13-24)27-10-8-16(9-11-27)23(29)25-18-6-7-20-21(12-18)31-14-30-20/h2-7,12,15-16H,8-11,14H2,1H3,(H,25,29)(H,26,28)/t15-/m0/s1
InChIKeyWNLBNBFEDHBETF-HNNXBMFYSA-N
MW420.47 g/mol
LogP2.96
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 8995765) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
PubChem CID8995765
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESC[C@@H](C(=O)Nc1ccccc1C#N)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H24N4O4/c1-15(22(28)26-19-5-3-2-4-17(19)13-24)27-10-8-16(9-11-27)23(29)25-18-6-7-20-21(12-18)31-14-30-20/h2-7,12,15-16H,8-11,14H2,1H3,(H,25,29)(H,26,28)/t15-/m0/s1
InChIKeyWNLBNBFEDHBETF-HNNXBMFYSA-N
XLogP2.96
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-cyanoanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-4-carboxamide
CID 17487362
1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109151131
N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 41131183
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684
N-(1,3-benzodioxol-5-yl)-1-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 8995848
N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide
CID 108956697
N-(1,3-benzodioxol-5-yl)-1-[1-(3,5-difluorophenyl)ethyl]piperidine-4-carboxamide
CID 167799507
1-acetyl-N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 8850769
4-N-(1,3-benzodioxol-5-yl)-1-N-ethyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 166188583
1-(1-anilino-1-oxopropan-2-yl)-N-phenylpiperidine-4-carboxamide
CID 46615473
N-(1,3-benzodioxol-5-yl)-2-(2-cyanoanilino)acetamide
CID 109010915
(2S)-2-(4-benzoylpiperidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 26038452

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 8995765) is N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is C[C@@H](C(=O)Nc1ccccc1C#N)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The InChIKey is WNLBNBFEDHBETF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-15(22(28)26-19-5-3-2-4-17(19)13-24)27-10-8-16(9-11-27)23(29)25-18-6-7-20-21(12-18)31-14-30-20/h2-7,12,15-16H,8-11,14H2,1H3,(H,25,29)(H,26,28)/t15-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 8995765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).