ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C21H21N5O3S2 — CID 16876745

IUPACethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)nc1C
InChIInChI=1S/C21H21N5O3S2/c1-5-29-19(28)18-13(4)22-20(31-18)23-16(27)10-30-21-25-24-15-9-12(3)14-8-6-7-11(2)17(14)26(15)21/h6-9H,5,10H2,1-4H3,(H,22,23,27)
InChIKeyJNCJLMWLBFZOKO-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.17
Rot. Bonds6

About ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 16876745) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID16876745
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Nameethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)nc1C
InChIInChI=1S/C21H21N5O3S2/c1-5-29-19(28)18-13(4)22-20(31-18)23-16(27)10-30-21-25-24-15-9-12(3)14-8-6-7-11(2)17(14)26(15)21/h6-9H,5,10H2,1-4H3,(H,22,23,27)
InChIKeyJNCJLMWLBFZOKO-UHFFFAOYSA-N
XLogP4.17
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16876600
prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 46304207
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 16876739
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 16876580
N-(4-chlorophenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 16876575
3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid
CID 46304029
ethyl 2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17301643
ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17263439
ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3195166
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19723893
ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729612
N-[4-(dimethylsulfamoyl)phenyl]-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 23610085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 16876745) is ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)nc1C.
What is the InChIKey of ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JNCJLMWLBFZOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-5-29-19(28)18-13(4)22-20(31-18)23-16(27)10-30-21-25-24-15-9-12(3)14-8-6-7-11(2)17(14)26(15)21/h6-9H,5,10H2,1-4H3,(H,22,23,27).
What are the key properties of ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 455.57 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16876745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).