ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H27N5O5S2 — CID 3240473

IUPACethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1C
InChIInChI=1S/C20H27N5O5S2/c1-3-30-18(26)14-31-20-23-22-17(24(20)2)13-21-19(27)15-7-9-16(10-8-15)32(28,29)25-11-5-4-6-12-25/h7-10H,3-6,11-14H2,1-2H3,(H,21,27)
InChIKeyOYGLDMHYKUEEOA-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.57
Rot. Bonds9

About ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3240473) has the molecular formula C20H27N5O5S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3240473
Molecular FormulaC20H27N5O5S2
Molecular Weight481.60 g/mol
Exact Mass481.15
IUPAC Nameethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1C
InChIInChI=1S/C20H27N5O5S2/c1-3-30-18(26)14-31-20-23-22-17(24(20)2)13-21-19(27)15-7-9-16(10-8-15)32(28,29)25-11-5-4-6-12-25/h7-10H,3-6,11-14H2,1-2H3,(H,21,27)
InChIKeyOYGLDMHYKUEEOA-UHFFFAOYSA-N
XLogP1.57
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate 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

Methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159444
N-[1-(4-ethyl-5-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2995925
ethyl 2-((4-phenethyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159394
Ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3239114
N-[1-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6459481
ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 866660
Ethyl 2-[[4-benzyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159393
2-fluoro-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 6458916
Methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159442
methyl 2-((4-methyl-5-((4-(piperidin-1-ylsulfonyl)benzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159445
N-[(4-ethyl-5-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 16481089
Methyl 2-[[4-butyl-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159369

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3240473) is ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1C.
What is the InChIKey of ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is OYGLDMHYKUEEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S2/c1-3-30-18(26)14-31-20-23-22-17(24(20)2)13-21-19(27)15-7-9-16(10-8-15)32(28,29)25-11-5-4-6-12-25/h7-10H,3-6,11-14H2,1-2H3,(H,21,27).
What are the key properties of ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 481.60 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methyl-5-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3240473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).