2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

C27H27N5O3S2 — CID 42742688

IUPAC2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)c4cccs4)C(C)C3)n2-c2ccccc2)c1
InChIInChI=1S/C27H27N5O3S2/c1-19-17-30(13-14-31(19)26(34)23-12-7-15-36-23)24(33)18-37-27-29-28-25(20-8-6-11-22(16-20)35-2)32(27)21-9-4-3-5-10-21/h3-12,15-16,19H,13-14,17-18H2,1-2H3
InChIKeyOUFOBRRUWKZMIM-UHFFFAOYSA-N
MW533.68 g/mol
LogP4.47
Rot. Bonds7

About 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 42742688) has the molecular formula C27H27N5O3S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID42742688
Molecular FormulaC27H27N5O3S2
Molecular Weight533.68 g/mol
Exact Mass533.16
IUPAC Name2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)c4cccs4)C(C)C3)n2-c2ccccc2)c1
InChIInChI=1S/C27H27N5O3S2/c1-19-17-30(13-14-31(19)26(34)23-12-7-15-36-23)24(33)18-37-27-29-28-25(20-8-6-11-22(16-20)35-2)32(27)21-9-4-3-5-10-21/h3-12,15-16,19H,13-14,17-18H2,1-2H3
InChIKeyOUFOBRRUWKZMIM-UHFFFAOYSA-N
XLogP4.47
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5037070
1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742699
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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 4592200
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-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4018662
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943
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
1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731708
1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42742727
1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42742705

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 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) is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is COc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)c4cccs4)C(C)C3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is OUFOBRRUWKZMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S2/c1-19-17-30(13-14-31(19)26(34)23-12-7-15-36-23)24(33)18-37-27-29-28-25(20-8-6-11-22(16-20)35-2)32(27)21-9-4-3-5-10-21/h3-12,15-16,19H,13-14,17-18H2,1-2H3.
What are the key properties of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 533.68 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42742688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).