1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C22H30N4O3S2 — CID 46685754

IUPAC1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(C2CCS(=O)(=O)C2)n1C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N4O3S2/c1-16(30-22-24-23-20(25(22)2)19-10-13-31(28,29)15-19)21(27)26-11-8-18(9-12-26)14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3
InChIKeyJEDWKARZQKUIRS-UHFFFAOYSA-N
MW462.64 g/mol
LogP2.68
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 46685754) has the molecular formula C22H30N4O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID46685754
Molecular FormulaC22H30N4O3S2
Molecular Weight462.64 g/mol
Exact Mass462.18
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(C2CCS(=O)(=O)C2)n1C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N4O3S2/c1-16(30-22-24-23-20(25(22)2)19-10-13-31(28,29)15-19)21(27)26-11-8-18(9-12-26)14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3
InChIKeyJEDWKARZQKUIRS-UHFFFAOYSA-N
XLogP2.68
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8937767
(2S)-1-(4-benzylpiperidin-1-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8959865
N-(2-butan-2-ylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55426788
1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51073687
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46659881
N-(2,6-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46671199
(2R)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9390191
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46659646
3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889954
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41189534
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 46642266

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 46685754) is 1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC(Sc1nnc(C2CCS(=O)(=O)C2)n1C)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is JEDWKARZQKUIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S2/c1-16(30-22-24-23-20(25(22)2)19-10-13-31(28,29)15-19)21(27)26-11-8-18(9-12-26)14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 462.64 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 46685754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).