(2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide

C24H32N4OS — CID 154453051

IUPAC(2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide
SMILESCC(C)C[C@@H](SC1(N2CCNCC2)C=CC(c2ccccc2)=CC1)C(=O)NCC#N
InChIInChI=1S/C24H32N4OS/c1-19(2)18-22(23(29)27-13-12-25)30-24(28-16-14-26-15-17-28)10-8-21(9-11-24)20-6-4-3-5-7-20/h3-10,19,22,26H,11,13-18H2,1-2H3,(H,27,29)/t22-,24?/m1/s1
InChIKeyFBYMKYGXUXSSCH-LETIRJCYSA-N
MW424.61 g/mol
LogP3.42
Rot. Bonds8

About (2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide

(2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide (PubChem CID 154453051) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is (2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide.

Molecular Properties

Compound Name(2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide
PubChem CID154453051
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name(2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide
SMILESCC(C)C[C@@H](SC1(N2CCNCC2)C=CC(c2ccccc2)=CC1)C(=O)NCC#N
InChIInChI=1S/C24H32N4OS/c1-19(2)18-22(23(29)27-13-12-25)30-24(28-16-14-26-15-17-28)10-8-21(9-11-24)20-6-4-3-5-7-20/h3-10,19,22,26H,11,13-18H2,1-2H3,(H,27,29)/t22-,24?/m1/s1
InChIKeyFBYMKYGXUXSSCH-LETIRJCYSA-N
XLogP3.42
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide 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

N-(cyanomethyl)-4-methyl-2-[4-phenyl-1-(2-trimethylsilylethylsulfonyl)cyclohexa-2,4-dien-1-yl]sulfanylpentanamide
CID 154453059
N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
CID 10223921
N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide
CID 22235795
N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
CID 22235772
(2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
CID 86594566
(2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide
CID 87715825
2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22236122
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide
CID 22235768
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-5-phenyl-3,4-dihydro-2H-pyridine-1-carboxamide
CID 118893228
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide?
The IUPAC name of (2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide (CID 154453051) is (2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide.
What is the SMILES notation for (2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide?
The canonical SMILES for (2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide is CC(C)C[C@@H](SC1(N2CCNCC2)C=CC(c2ccccc2)=CC1)C(=O)NCC#N.
What is the InChIKey of (2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide?
The InChIKey is FBYMKYGXUXSSCH-LETIRJCYSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-19(2)18-22(23(29)27-13-12-25)30-24(28-16-14-26-15-17-28)10-8-21(9-11-24)20-6-4-3-5-7-20/h3-10,19,22,26H,11,13-18H2,1-2H3,(H,27,29)/t22-,24?/m1/s1.
What are the key properties of (2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide?
(2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide has a molecular weight of 424.61 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide is sourced from PubChem (CID 154453051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).