(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one

C23H31N7O — CID 92564932

IUPAC(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
SMILESCc1nc(C)n(C[C@H](C)C(=O)N2CCN([C@@H](c3ccccc3)c3nccn3C)CC2)n1
InChIInChI=1S/C23H31N7O/c1-17(16-30-19(3)25-18(2)26-30)23(31)29-14-12-28(13-15-29)21(20-8-6-5-7-9-20)22-24-10-11-27(22)4/h5-11,17,21H,12-16H2,1-4H3/t17-,21-/m0/s1
InChIKeyWBESCWNEKYMOQG-UWJYYQICSA-N
MW421.55 g/mol
LogP2.20
Rot. Bonds6

About (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one

(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one (PubChem CID 92564932) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
PubChem CID92564932
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
SMILESCc1nc(C)n(C[C@H](C)C(=O)N2CCN([C@@H](c3ccccc3)c3nccn3C)CC2)n1
InChIInChI=1S/C23H31N7O/c1-17(16-30-19(3)25-18(2)26-30)23(31)29-14-12-28(13-15-29)21(20-8-6-5-7-9-20)22-24-10-11-27(22)4/h5-11,17,21H,12-16H2,1-4H3/t17-,21-/m0/s1
InChIKeyWBESCWNEKYMOQG-UWJYYQICSA-N
XLogP2.20
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one 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

(2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92589472
2-imidazol-1-yl-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46972601
1-methyl-4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine
CID 12063609
(2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92551289
2-(2-fluorophenoxy)-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46957886
(2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92551286
[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 92579221
(5-methyl-1-benzofuran-2-yl)-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]methanone
CID 46972171
2-imidazol-1-yl-1-[4-[(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46957975
1-ethyl-4-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 46972610
1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 124816048
(1S)-1-(2,5-dimethylphenyl)-2-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]ethanol
CID 92764522

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one (CID 92564932) is (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one is Cc1nc(C)n(C[C@H](C)C(=O)N2CCN([C@@H](c3ccccc3)c3nccn3C)CC2)n1.
What is the InChIKey of (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
The InChIKey is WBESCWNEKYMOQG-UWJYYQICSA-N. The full InChI is InChI=1S/C23H31N7O/c1-17(16-30-19(3)25-18(2)26-30)23(31)29-14-12-28(13-15-29)21(20-8-6-5-7-9-20)22-24-10-11-27(22)4/h5-11,17,21H,12-16H2,1-4H3/t17-,21-/m0/s1.
What are the key properties of (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one?
(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one has a molecular weight of 421.55 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 92564932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).