1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C25H27N5OS2 — CID 41131617

IUPAC1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C25H27N5OS2/c1-2-30-22(15-18-9-4-3-5-10-18)27-28-25(30)32-17-23(31)29-14-8-11-19(16-29)24-26-20-12-6-7-13-21(20)33-24/h3-7,9-10,12-13,19H,2,8,11,14-17H2,1H3/t19-/m1/s1
InChIKeyHNKNVDCNAFCHKP-LJQANCHMSA-N
MW477.66 g/mol
LogP5.00
Rot. Bonds7

About 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 41131617) has the molecular formula C25H27N5OS2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID41131617
Molecular FormulaC25H27N5OS2
Molecular Weight477.66 g/mol
Exact Mass477.17
IUPAC Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C25H27N5OS2/c1-2-30-22(15-18-9-4-3-5-10-18)27-28-25(30)32-17-23(31)29-14-8-11-19(16-29)24-26-20-12-6-7-13-21(20)33-24/h3-7,9-10,12-13,19H,2,8,11,14-17H2,1H3/t19-/m1/s1
InChIKeyHNKNVDCNAFCHKP-LJQANCHMSA-N
XLogP5.00
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-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-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17398587
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 41213778
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 26007740
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 55474328
1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 7681794
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1071729
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772647
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9233562

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 41131617) is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is HNKNVDCNAFCHKP-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27N5OS2/c1-2-30-22(15-18-9-4-3-5-10-18)27-28-25(30)32-17-23(31)29-14-8-11-19(16-29)24-26-20-12-6-7-13-21(20)33-24/h3-7,9-10,12-13,19H,2,8,11,14-17H2,1H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 477.66 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 41131617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).