ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate

C23H26N6O2S2 — CID 16515233

IUPACethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(CN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C23H26N6O2S2/c1-2-31-22(30)20-18(17(13-24)21(25)33-20)15-32-23-27-26-19(14-28-11-7-4-8-12-28)29(23)16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,11-12,14-15,25H2,1H3
InChIKeyZNYCZGZLFVGJPL-UHFFFAOYSA-N
MW482.64 g/mol
LogP4.24
Rot. Bonds8

About ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 16515233) has the molecular formula C23H26N6O2S2 and a molecular weight of 482.64 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
PubChem CID16515233
Molecular FormulaC23H26N6O2S2
Molecular Weight482.64 g/mol
Exact Mass482.16
IUPAC Nameethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(CN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C23H26N6O2S2/c1-2-31-22(30)20-18(17(13-24)21(25)33-20)15-32-23-27-26-19(14-28-11-7-4-8-12-28)29(23)16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,11-12,14-15,25H2,1H3
InChIKeyZNYCZGZLFVGJPL-UHFFFAOYSA-N
XLogP4.24
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-4-cyano-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7895521
ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 2575890
ethyl 5-amino-4-cyano-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16507053
ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 8988184
ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7432165
ethyl 5-amino-4-cyano-3-[(1-propan-2-ylbenzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 22108979
ethyl 5-amino-4-cyano-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 4826515
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515203
ethyl 5-amino-4-cyano-3-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 40507025
ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 7418122

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate (CID 16515233) is ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(CN2CCCCC2)n1-c1ccccc1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is ZNYCZGZLFVGJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S2/c1-2-31-22(30)20-18(17(13-24)21(25)33-20)15-32-23-27-26-19(14-28-11-7-4-8-12-28)29(23)16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,11-12,14-15,25H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 482.64 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 16515233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).