(3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one

C22H23N5O2 — CID 125446478

IUPAC(3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one
SMILESCC[C@@H]1C(=O)NCCN1C(=O)c1ccc(-c2nc(-c3cccc(C)c3)n[nH]2)cc1
InChIInChI=1S/C22H23N5O2/c1-3-18-21(28)23-11-12-27(18)22(29)16-9-7-15(8-10-16)19-24-20(26-25-19)17-6-4-5-14(2)13-17/h4-10,13,18H,3,11-12H2,1-2H3,(H,23,28)(H,24,25,26)/t18-/m1/s1
InChIKeyCJIKPPLFTWMQSO-GOSISDBHSA-N
MW389.46 g/mol
LogP2.80
Rot. Bonds4

About (3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one

(3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one (PubChem CID 125446478) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one
PubChem CID125446478
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name(3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one
SMILESCC[C@@H]1C(=O)NCCN1C(=O)c1ccc(-c2nc(-c3cccc(C)c3)n[nH]2)cc1
InChIInChI=1S/C22H23N5O2/c1-3-18-21(28)23-11-12-27(18)22(29)16-9-7-15(8-10-16)19-24-20(26-25-19)17-6-4-5-14(2)13-17/h4-10,13,18H,3,11-12H2,1-2H3,(H,23,28)(H,24,25,26)/t18-/m1/s1
InChIKeyCJIKPPLFTWMQSO-GOSISDBHSA-N
XLogP2.80
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one with MolForge

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Related Compounds

3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
(3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one
CID 125437778
3-ethyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 63602080
(3R)-3-ethyl-4-(3-iodo-4-methylbenzoyl)piperazin-2-one
CID 1382904
6-(2-ethyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 63603373
2-[4-(2-ethyl-3-oxopiperazine-1-carbonyl)phenoxy]acetic acid
CID 136552744
4-(2-chloro-6-methylpyridine-4-carbonyl)-3-ethylpiperazin-2-one
CID 113378431
4-(3H-benzimidazole-5-carbonyl)-3-ethylpiperazin-2-one
CID 63602039
2-[3-[(2S)-2-ethyl-3-oxopiperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 126436640
4-(6-aminopyridine-2-carbonyl)-3-ethylpiperazin-2-one
CID 55218091
(3R)-4-(6-aminopyridine-2-carbonyl)-3-ethylpiperazin-2-one
CID 98523415
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one?
The IUPAC name of (3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one (CID 125446478) is (3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one.
What is the SMILES notation for (3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one?
The canonical SMILES for (3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one is CC[C@@H]1C(=O)NCCN1C(=O)c1ccc(-c2nc(-c3cccc(C)c3)n[nH]2)cc1.
What is the InChIKey of (3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one?
The InChIKey is CJIKPPLFTWMQSO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-3-18-21(28)23-11-12-27(18)22(29)16-9-7-15(8-10-16)19-24-20(26-25-19)17-6-4-5-14(2)13-17/h4-10,13,18H,3,11-12H2,1-2H3,(H,23,28)(H,24,25,26)/t18-/m1/s1.
What are the key properties of (3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one?
(3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one has a molecular weight of 389.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one is sourced from PubChem (CID 125446478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).