2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C22H32N6O3S2 — CID 650593

IUPAC2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H32N6O3S2/c1-3-28-21(23-24-22(28)32-17-20(29)26-11-5-4-6-12-26)18-7-9-19(10-8-18)33(30,31)27-15-13-25(2)14-16-27/h7-10H,3-6,11-17H2,1-2H3
InChIKeyQGTSYVOLLFJHAH-UHFFFAOYSA-N
MW492.67 g/mol
LogP2.01
Rot. Bonds7

About 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 650593) has the molecular formula C22H32N6O3S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID650593
Molecular FormulaC22H32N6O3S2
Molecular Weight492.67 g/mol
Exact Mass492.20
IUPAC Name2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H32N6O3S2/c1-3-28-21(23-24-22(28)32-17-20(29)26-11-5-4-6-12-26)18-7-9-19(10-8-18)33(30,31)27-15-13-25(2)14-16-27/h7-10H,3-6,11-17H2,1-2H3
InChIKeyQGTSYVOLLFJHAH-UHFFFAOYSA-N
XLogP2.01
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 650593) is 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is QGTSYVOLLFJHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3S2/c1-3-28-21(23-24-22(28)32-17-20(29)26-11-5-4-6-12-26)18-7-9-19(10-8-18)33(30,31)27-15-13-25(2)14-16-27/h7-10H,3-6,11-17H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 492.67 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 650593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).