1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H25N5O3S2 — CID 18274303

IUPAC1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)n3C)CC2)c1
InChIInChI=1S/C18H25N5O3S2/c1-13-5-6-14(2)16(11-13)28(25,26)23-9-7-22(8-10-23)17(24)12-27-18-20-19-15(3)21(18)4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyLWXOGBKVVMGCCY-UHFFFAOYSA-N
MW423.56 g/mol
LogP1.37
Rot. Bonds5

About 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 18274303) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID18274303
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)n3C)CC2)c1
InChIInChI=1S/C18H25N5O3S2/c1-13-5-6-14(2)16(11-13)28(25,26)23-9-7-22(8-10-23)17(24)12-27-18-20-19-15(3)21(18)4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyLWXOGBKVVMGCCY-UHFFFAOYSA-N
XLogP1.37
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2508154
3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 166346147
1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8638988
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112800251
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 11920150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 18274303) is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)n3C)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LWXOGBKVVMGCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-13-5-6-14(2)16(11-13)28(25,26)23-9-7-22(8-10-23)17(24)12-27-18-20-19-15(3)21(18)4/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 423.56 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 18274303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).