ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate

C15H22N6O3S2 — CID 46305601

IUPACethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC)n2c(N)nnc2SCC)n1
InChIInChI=1S/C15H22N6O3S2/c1-4-10(21-13(16)19-20-15(21)25-6-3)12(23)18-14-17-9(8-26-14)7-11(22)24-5-2/h8,10H,4-7H2,1-3H3,(H2,16,19)(H,17,18,23)
InChIKeyHLJLVZOCNOAYGM-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.12
Rot. Bonds9

About ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 46305601) has the molecular formula C15H22N6O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID46305601
Molecular FormulaC15H22N6O3S2
Molecular Weight398.51 g/mol
Exact Mass398.12
IUPAC Nameethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC)n2c(N)nnc2SCC)n1
InChIInChI=1S/C15H22N6O3S2/c1-4-10(21-13(16)19-20-15(21)25-6-3)12(23)18-14-17-9(8-26-14)7-11(22)24-5-2/h8,10H,4-7H2,1-3H3,(H2,16,19)(H,17,18,23)
InChIKeyHLJLVZOCNOAYGM-UHFFFAOYSA-N
XLogP2.12
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305444
ethyl 2-[[5-amino-4-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306575
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
ethyl 2-[2-[[2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19716798
ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306529
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725
methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306405
ethyl 2-[[5-amino-4-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306512
ethyl 2-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 119672769
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
ethyl 2-[[5-amino-4-[1-(4-ethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate (CID 46305601) is ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(CC)n2c(N)nnc2SCC)n1.
What is the InChIKey of ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HLJLVZOCNOAYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3S2/c1-4-10(21-13(16)19-20-15(21)25-6-3)12(23)18-14-17-9(8-26-14)7-11(22)24-5-2/h8,10H,4-7H2,1-3H3,(H2,16,19)(H,17,18,23).
What are the key properties of ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 398.51 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 46305601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).