5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione

C22H32N4O2S2 — CID 26003743

IUPAC5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1ccc(CCC2CCN(Cn3nc([C@@H]4CCS(=O)(=O)C4)n(C)c3=S)CC2)cc1
InChIInChI=1S/C22H32N4O2S2/c1-17-3-5-18(6-4-17)7-8-19-9-12-25(13-10-19)16-26-22(29)24(2)21(23-26)20-11-14-30(27,28)15-20/h3-6,19-20H,7-16H2,1-2H3/t20-/m1/s1
InChIKeyVEKOBKYZUUFKHD-HXUWFJFHSA-N
MW448.66 g/mol
LogP3.46
Rot. Bonds6

About 5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione

5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 26003743) has the molecular formula C22H32N4O2S2 and a molecular weight of 448.66 g/mol. Its IUPAC name is 5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID26003743
Molecular FormulaC22H32N4O2S2
Molecular Weight448.66 g/mol
Exact Mass448.20
IUPAC Name5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1ccc(CCC2CCN(Cn3nc([C@@H]4CCS(=O)(=O)C4)n(C)c3=S)CC2)cc1
InChIInChI=1S/C22H32N4O2S2/c1-17-3-5-18(6-4-17)7-8-19-9-12-25(13-10-19)16-26-22(29)24(2)21(23-26)20-11-14-30(27,28)15-20/h3-6,19-20H,7-16H2,1-2H3/t20-/m1/s1
InChIKeyVEKOBKYZUUFKHD-HXUWFJFHSA-N
XLogP3.46
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 9281976
1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55681088
5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 84959811
5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
CID 9184299
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 26003731
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione
CID 30635627
5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 9184254
3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9193466
4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 18273459
2-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51287553
(3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 97436123
2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione
CID 30743062

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 26003743) is 5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione is Cc1ccc(CCC2CCN(Cn3nc([C@@H]4CCS(=O)(=O)C4)n(C)c3=S)CC2)cc1.
What is the InChIKey of 5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is VEKOBKYZUUFKHD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H32N4O2S2/c1-17-3-5-18(6-4-17)7-8-19-9-12-25(13-10-19)16-26-22(29)24(2)21(23-26)20-11-14-30(27,28)15-20/h3-6,19-20H,7-16H2,1-2H3/t20-/m1/s1.
What are the key properties of 5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione?
5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 448.66 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 26003743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).