N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide

C24H30N6O2 — CID 22893090

IUPACN-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCN(c3ccncc3)CC2)cc1)C(=O)N(C)C#N
InChIInChI=1S/C24H30N6O2/c1-18(2)16-22(24(32)28(3)17-25)27-23(31)19-4-6-20(7-5-19)29-12-14-30(15-13-29)21-8-10-26-11-9-21/h4-11,18,22H,12-16H2,1-3H3,(H,27,31)/t22-/m0/s1
InChIKeyXSAKPXAGONTIIW-QFIPXVFZSA-N
MW434.54 g/mol
LogP2.49
Rot. Bonds7

About N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide

N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide (PubChem CID 22893090) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
PubChem CID22893090
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCN(c3ccncc3)CC2)cc1)C(=O)N(C)C#N
InChIInChI=1S/C24H30N6O2/c1-18(2)16-22(24(32)28(3)17-25)27-23(31)19-4-6-20(7-5-19)29-12-14-30(15-13-29)21-8-10-26-11-9-21/h4-11,18,22H,12-16H2,1-3H3,(H,27,31)/t22-/m0/s1
InChIKeyXSAKPXAGONTIIW-QFIPXVFZSA-N
XLogP2.49
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide
CID 87454760
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate
CID 87953171
3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid
CID 87912937
3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
CID 87913014
(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid
CID 119363797
3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide
CID 87953624
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 68888709
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 91596654

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide (CID 22893090) is N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide is CC(C)C[C@H](NC(=O)c1ccc(N2CCN(c3ccncc3)CC2)cc1)C(=O)N(C)C#N.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide?
The InChIKey is XSAKPXAGONTIIW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-18(2)16-22(24(32)28(3)17-25)27-23(31)19-4-6-20(7-5-19)29-12-14-30(15-13-29)21-8-10-26-11-9-21/h4-11,18,22H,12-16H2,1-3H3,(H,27,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide?
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide has a molecular weight of 434.54 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 22893090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).