N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide

C25H31N5O2 — CID 44567669

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C25H31N5O2/c1-18(2)17-23(25(32)28-12-11-26)29-24(31)21-5-3-19(4-6-21)20-7-9-22(10-8-20)30-15-13-27-14-16-30/h3-10,18,23,27H,12-17H2,1-2H3,(H,28,32)(H,29,31)/t23-/m0/s1
InChIKeyBMZLFTIZKLRANQ-QHCPKHFHSA-N
MW433.56 g/mol
LogP2.55
Rot. Bonds8

About N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide (PubChem CID 44567669) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide
PubChem CID44567669
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C25H31N5O2/c1-18(2)17-23(25(32)28-12-11-26)29-24(31)21-5-3-19(4-6-21)20-7-9-22(10-8-20)30-15-13-27-14-16-30/h3-10,18,23,27H,12-17H2,1-2H3,(H,28,32)(H,29,31)/t23-/m0/s1
InChIKeyBMZLFTIZKLRANQ-QHCPKHFHSA-N
XLogP2.55
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide (CID 44567669) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide is CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide?
The InChIKey is BMZLFTIZKLRANQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-18(2)17-23(25(32)28-12-11-26)29-24(31)21-5-3-19(4-6-21)20-7-9-22(10-8-20)30-15-13-27-14-16-30/h3-10,18,23,27H,12-17H2,1-2H3,(H,28,32)(H,29,31)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide has a molecular weight of 433.56 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-piperazin-1-ylphenyl)benzamide is sourced from PubChem (CID 44567669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).