1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C22H30N6O3S2 — CID 16586171

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(N2CCCCC2)n1C1CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H30N6O3S2/c29-20(25-13-15-27(16-14-25)33(30,31)19-7-3-1-4-8-19)17-32-22-24-23-21(28(22)18-9-10-18)26-11-5-2-6-12-26/h1,3-4,7-8,18H,2,5-6,9-17H2
InChIKeyBPYAEWTYJQGNAV-UHFFFAOYSA-N
MW490.66 g/mol
LogP2.23
Rot. Bonds7

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 16586171) has the molecular formula C22H30N6O3S2 and a molecular weight of 490.66 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID16586171
Molecular FormulaC22H30N6O3S2
Molecular Weight490.66 g/mol
Exact Mass490.18
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(N2CCCCC2)n1C1CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H30N6O3S2/c29-20(25-13-15-27(16-14-25)33(30,31)19-7-3-1-4-8-19)17-32-22-24-23-21(28(22)18-9-10-18)26-11-5-2-6-12-26/h1,3-4,7-8,18H,2,5-6,9-17H2
InChIKeyBPYAEWTYJQGNAV-UHFFFAOYSA-N
XLogP2.23
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.66
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 24591521
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 16586264
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16604116
ethyl 4-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 42160656
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5132162
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16585726
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 16586123
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16586058
1-[5-(2-chloroprop-2-enylsulfanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
CID 47139656
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 16586332
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2503306

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 16586171) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(N2CCCCC2)n1C1CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is BPYAEWTYJQGNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S2/c29-20(25-13-15-27(16-14-25)33(30,31)19-7-3-1-4-8-19)17-32-22-24-23-21(28(22)18-9-10-18)26-11-5-2-6-12-26/h1,3-4,7-8,18H,2,5-6,9-17H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 490.66 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 16586171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).