2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide

C23H35N5O2S2 — CID 24601705

IUPAC2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
SMILESCC1CCN(c2nnc(SCC(=O)NC(c3cccs3)C(C)C)n2CC2CCCO2)CC1
InChIInChI=1S/C23H35N5O2S2/c1-16(2)21(19-7-5-13-31-19)24-20(29)15-32-23-26-25-22(27-10-8-17(3)9-11-27)28(23)14-18-6-4-12-30-18/h5,7,13,16-18,21H,4,6,8-12,14-15H2,1-3H3,(H,24,29)
InChIKeyWKIZDJGISIVWSA-UHFFFAOYSA-N
MW477.70 g/mol
LogP4.36
Rot. Bonds9

About 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide

2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide (PubChem CID 24601705) has the molecular formula C23H35N5O2S2 and a molecular weight of 477.70 g/mol. Its IUPAC name is 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
PubChem CID24601705
Molecular FormulaC23H35N5O2S2
Molecular Weight477.70 g/mol
Exact Mass477.22
IUPAC Name2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
SMILESCC1CCN(c2nnc(SCC(=O)NC(c3cccs3)C(C)C)n2CC2CCCO2)CC1
InChIInChI=1S/C23H35N5O2S2/c1-16(2)21(19-7-5-13-31-19)24-20(29)15-32-23-26-25-22(27-10-8-17(3)9-11-27)28(23)14-18-6-4-12-30-18/h5,7,13,16-18,21H,4,6,8-12,14-15H2,1-3H3,(H,24,29)
InChIKeyWKIZDJGISIVWSA-UHFFFAOYSA-N
XLogP4.36
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 24591420
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46693936
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 42930887
2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 24591615
N-(cyclohexylmethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591411
(2R)-2-[[5-(4-methylpiperidin-1-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 42144660
N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55496895
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 18144124
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 17484506
N-(1-naphthalen-1-ylethyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591620
4-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 94579907
N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591414

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide?
The IUPAC name of 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide (CID 24601705) is 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide?
The canonical SMILES for 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide is CC1CCN(c2nnc(SCC(=O)NC(c3cccs3)C(C)C)n2CC2CCCO2)CC1.
What is the InChIKey of 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide?
The InChIKey is WKIZDJGISIVWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S2/c1-16(2)21(19-7-5-13-31-19)24-20(29)15-32-23-26-25-22(27-10-8-17(3)9-11-27)28(23)14-18-6-4-12-30-18/h5,7,13,16-18,21H,4,6,8-12,14-15H2,1-3H3,(H,24,29).
What are the key properties of 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide?
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide has a molecular weight of 477.70 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide is sourced from PubChem (CID 24601705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).