1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C28H33N5O3S — CID 42742699

IUPAC1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)C4CCCC4)C(C)C3)n2-c2ccccc2)c1
InChIInChI=1S/C28H33N5O3S/c1-20-18-31(15-16-32(20)27(35)21-9-6-7-10-21)25(34)19-37-28-30-29-26(22-11-8-14-24(17-22)36-2)33(28)23-12-4-3-5-13-23/h3-5,8,11-14,17,20-21H,6-7,9-10,15-16,18-19H2,1-2H3
InChIKeyAQSGBXSWNITBTL-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.28
Rot. Bonds7

About 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 42742699) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID42742699
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)C4CCCC4)C(C)C3)n2-c2ccccc2)c1
InChIInChI=1S/C28H33N5O3S/c1-20-18-31(15-16-32(20)27(35)21-9-6-7-10-21)25(34)19-37-28-30-29-26(22-11-8-14-24(17-22)36-2)33(28)23-12-4-3-5-13-23/h3-5,8,11-14,17,20-21H,6-7,9-10,15-16,18-19H2,1-2H3
InChIKeyAQSGBXSWNITBTL-UHFFFAOYSA-N
XLogP4.28
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]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

1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731708
3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
CID 4592203
1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5037070
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 42742688
2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 42731715
1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731556
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 4592200
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42973387
1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one
CID 4029786
1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one
CID 5138340
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943
3-cyclopentyl-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
CID 3992422

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 42742699) is 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)C4CCCC4)C(C)C3)n2-c2ccccc2)c1.
What is the InChIKey of 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is AQSGBXSWNITBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-20-18-31(15-16-32(20)27(35)21-9-6-7-10-21)25(34)19-37-28-30-29-26(22-11-8-14-24(17-22)36-2)33(28)23-12-4-3-5-13-23/h3-5,8,11-14,17,20-21H,6-7,9-10,15-16,18-19H2,1-2H3.
What are the key properties of 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 519.67 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 42742699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).