3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide

C22H25N5O2 — CID 95100216

IUPAC3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H25N5O2/c1-16(2)20(25-21(28)18-7-5-6-17(14-18)15-23)22(29)27-12-10-26(11-13-27)19-8-3-4-9-24-19/h3-9,14,16,20H,10-13H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyIYAWDFPHCMVOCU-FQEVSTJZSA-N
MW391.48 g/mol
LogP2.06
Rot. Bonds5

About 3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide

3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide (PubChem CID 95100216) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
PubChem CID95100216
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H25N5O2/c1-16(2)20(25-21(28)18-7-5-6-17(14-18)15-23)22(29)27-12-10-26(11-13-27)19-8-3-4-9-24-19/h3-9,14,16,20H,10-13H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyIYAWDFPHCMVOCU-FQEVSTJZSA-N
XLogP2.06
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 23851243
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide
CID 97306629
N-[(2S,3S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 7613198
3-cyano-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 122300042
5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 53161586
(2S)-3-methyl-2-[[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
CID 23992745
N-(3-cyanophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 109174626
N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24739182
3-cyano-N-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)benzamide
CID 47091375
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 41446390
N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-2-yl]benzamide
CID 42932037
4-ethoxy-N-[(2R)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 95100171

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide (CID 95100216) is 3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?
The InChIKey is IYAWDFPHCMVOCU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16(2)20(25-21(28)18-7-5-6-17(14-18)15-23)22(29)27-12-10-26(11-13-27)19-8-3-4-9-24-19/h3-9,14,16,20H,10-13H2,1-2H3,(H,25,28)/t20-/m0/s1.
What are the key properties of 3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?
3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide has a molecular weight of 391.48 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide is sourced from PubChem (CID 95100216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).