(2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone

C19H28N6O — CID 97140521

IUPAC(2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
SMILESCc1ccc([C@@H](C(=O)N2CCN(CCn3cncn3)CC2)N(C)C)cc1
InChIInChI=1S/C19H28N6O/c1-16-4-6-17(7-5-16)18(22(2)3)19(26)24-11-8-23(9-12-24)10-13-25-15-20-14-21-25/h4-7,14-15,18H,8-13H2,1-3H3/t18-/m0/s1
InChIKeyZFRAFLYZNFAVHE-SFHVURJKSA-N
MW356.47 g/mol
LogP1.03
Rot. Bonds6

About (2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone

(2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone (PubChem CID 97140521) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
PubChem CID97140521
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name(2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
SMILESCc1ccc([C@@H](C(=O)N2CCN(CCn3cncn3)CC2)N(C)C)cc1
InChIInChI=1S/C19H28N6O/c1-16-4-6-17(7-5-16)18(22(2)3)19(26)24-11-8-23(9-12-24)10-13-25-15-20-14-21-25/h4-7,14-15,18H,8-13H2,1-3H3/t18-/m0/s1
InChIKeyZFRAFLYZNFAVHE-SFHVURJKSA-N
XLogP1.03
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone 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

(2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 97200788
(2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 97136296
2-(dimethylamino)-1-(4-ethylsulfonylpiperazin-1-yl)-2-(4-methylphenyl)ethanone
CID 131889644
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 97153883
2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 72859084
2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one
CID 70788378
2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]ethanone
CID 72839193
2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
CID 91775854
4-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 97143263
3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
CID 124752478
(2R)-2-(dimethylamino)-1-(4-ethoxypiperidin-1-yl)-2-(4-methylphenyl)ethanone
CID 97129286
2-(benzotriazol-2-yl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 70724671

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of (2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone (CID 97140521) is (2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone is Cc1ccc([C@@H](C(=O)N2CCN(CCn3cncn3)CC2)N(C)C)cc1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is ZFRAFLYZNFAVHE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N6O/c1-16-4-6-17(7-5-16)18(22(2)3)19(26)24-11-8-23(9-12-24)10-13-25-15-20-14-21-25/h4-7,14-15,18H,8-13H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone?
(2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 356.47 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 97140521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).