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

C29H28FN5O3S — CID 5037070

IUPAC1-[4-(4-fluorobenzoyl)-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)c4ccc(F)cc4)C(C)C3)n2-c2ccccc2)c1
InChIInChI=1S/C29H28FN5O3S/c1-20-18-33(15-16-34(20)28(37)21-11-13-23(30)14-12-21)26(36)19-39-29-32-31-27(22-7-6-10-25(17-22)38-2)35(29)24-8-4-3-5-9-24/h3-14,17,20H,15-16,18-19H2,1-2H3
InChIKeyCPTXGNXYCCFAIH-UHFFFAOYSA-N
MW545.64 g/mol
LogP4.55
Rot. Bonds7

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

1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 5037070) has the molecular formula C29H28FN5O3S and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID5037070
Molecular FormulaC29H28FN5O3S
Molecular Weight545.64 g/mol
Exact Mass545.19
IUPAC Name1-[4-(4-fluorobenzoyl)-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)c4ccc(F)cc4)C(C)C3)n2-c2ccccc2)c1
InChIInChI=1S/C29H28FN5O3S/c1-20-18-33(15-16-34(20)28(37)21-11-13-23(30)14-12-21)26(36)19-39-29-32-31-27(22-7-6-10-25(17-22)38-2)35(29)24-8-4-3-5-9-24/h3-14,17,20H,15-16,18-19H2,1-2H3
InChIKeyCPTXGNXYCCFAIH-UHFFFAOYSA-N
XLogP4.55
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[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
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-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42742727
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-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
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
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943
1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42742857

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 5037070) is 1-[4-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)-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)c4ccc(F)cc4)C(C)C3)n2-c2ccccc2)c1.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is CPTXGNXYCCFAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3S/c1-20-18-33(15-16-34(20)28(37)21-11-13-23(30)14-12-21)26(36)19-39-29-32-31-27(22-7-6-10-25(17-22)38-2)35(29)24-8-4-3-5-9-24/h3-14,17,20H,15-16,18-19H2,1-2H3.
What are the key properties of 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 545.64 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 5037070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).