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

C26H24ClN5O2S2 — CID 42742745

IUPAC1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC1CN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN5O2S2/c1-18-16-30(13-14-31(18)25(34)19-9-11-20(27)12-10-19)23(33)17-36-26-29-28-24(22-8-5-15-35-22)32(26)21-6-3-2-4-7-21/h2-12,15,18H,13-14,16-17H2,1H3
InChIKeyALEXUKJDDWDPKX-UHFFFAOYSA-N
MW538.10 g/mol
LogP5.11
Rot. Bonds6

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

1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 42742745) has the molecular formula C26H24ClN5O2S2 and a molecular weight of 538.10 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID42742745
Molecular FormulaC26H24ClN5O2S2
Molecular Weight538.10 g/mol
Exact Mass537.11
IUPAC Name1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC1CN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN5O2S2/c1-18-16-30(13-14-31(18)25(34)19-9-11-20(27)12-10-19)23(33)17-36-26-29-28-24(22-8-5-15-35-22)32(26)21-6-3-2-4-7-21/h2-12,15,18H,13-14,16-17H2,1H3
InChIKeyALEXUKJDDWDPKX-UHFFFAOYSA-N
XLogP5.11
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.10
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-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-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3615666
1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone
CID 3615670
3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one
CID 3615668
1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
CID 3885725
1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 42742784
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-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 23831172
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41394857
1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 42742807
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-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 4006070
1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 5099263

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 42742745) is 1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC1CN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is ALEXUKJDDWDPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2S2/c1-18-16-30(13-14-31(18)25(34)19-9-11-20(27)12-10-19)23(33)17-36-26-29-28-24(22-8-5-15-35-22)32(26)21-6-3-2-4-7-21/h2-12,15,18H,13-14,16-17H2,1H3.
What are the key properties of 1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 538.10 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 42742745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).