methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate

C23H24N6O4S — CID 4258670

IUPACmethyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C
InChIInChI=1S/C23H24N6O4S/c1-15-6-3-4-8-17(15)29-21(16-7-5-9-24-13-16)26-27-23(29)34-14-19(30)28-11-10-25-22(32)18(28)12-20(31)33-2/h3-9,13,18H,10-12,14H2,1-2H3,(H,25,32)
InChIKeyDRIMGVWOCOLYKW-UHFFFAOYSA-N
MW480.55 g/mol
LogP1.62
Rot. Bonds7

About methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4258670) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4258670
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Namemethyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C
InChIInChI=1S/C23H24N6O4S/c1-15-6-3-4-8-17(15)29-21(16-7-5-9-24-13-16)26-27-23(29)34-14-19(30)28-11-10-25-22(32)18(28)12-20(31)33-2/h3-9,13,18H,10-12,14H2,1-2H3,(H,25,32)
InChIKeyDRIMGVWOCOLYKW-UHFFFAOYSA-N
XLogP1.62
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate 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

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2360333
methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1431748
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24521007
N-(dicyclopropylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30982915
N-(3,4-dimethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534113
2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7387939
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2604312
ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2125041
methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate
CID 25360672
N-(3-methylbutyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2604325
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2549616

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate (CID 4258670) is methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C.
What is the InChIKey of methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is DRIMGVWOCOLYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-15-6-3-4-8-17(15)29-21(16-7-5-9-24-13-16)26-27-23(29)34-14-19(30)28-11-10-25-22(32)18(28)12-20(31)33-2/h3-9,13,18H,10-12,14H2,1-2H3,(H,25,32).
What are the key properties of methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 480.55 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4258670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).