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

C30H37N5O4S — CID 42731708

IUPAC1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)N3CCN(C(=O)C4CCCCC4)C(C)C3)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C30H37N5O4S/c1-21-19-33(16-17-34(21)29(37)22-8-5-4-6-9-22)27(36)20-40-30-32-31-28(23-10-7-11-26(18-23)39-3)35(30)24-12-14-25(38-2)15-13-24/h7,10-15,18,21-22H,4-6,8-9,16-17,19-20H2,1-3H3
InChIKeyWAIXUVSWHVDJEV-UHFFFAOYSA-N
MW563.72 g/mol
LogP4.68
Rot. Bonds8

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

1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 42731708) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID42731708
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Name1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)N3CCN(C(=O)C4CCCCC4)C(C)C3)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C30H37N5O4S/c1-21-19-33(16-17-34(21)29(37)22-8-5-4-6-9-22)27(36)20-40-30-32-31-28(23-10-7-11-26(18-23)39-3)35(30)24-12-14-25(38-2)15-13-24/h7,10-15,18,21-22H,4-6,8-9,16-17,19-20H2,1-3H3
InChIKeyWAIXUVSWHVDJEV-UHFFFAOYSA-N
XLogP4.68
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-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-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742699
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-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-[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
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
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 29253524
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-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 4592200
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7098258
1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731582

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 42731708) is 1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(SCC(=O)N3CCN(C(=O)C4CCCCC4)C(C)C3)nnc2-c2cccc(OC)c2)cc1.
What is the InChIKey of 1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is WAIXUVSWHVDJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-21-19-33(16-17-34(21)29(37)22-8-5-4-6-9-22)27(36)20-40-30-32-31-28(23-10-7-11-26(18-23)39-3)35(30)24-12-14-25(38-2)15-13-24/h7,10-15,18,21-22H,4-6,8-9,16-17,19-20H2,1-3H3.
What are the key properties of 1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 563.72 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 42731708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).