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

C14H20N6O3S2 — CID 46305444

IUPACethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC)n2c(N)nnc2SC)n1
InChIInChI=1S/C14H20N6O3S2/c1-4-9(20-12(15)18-19-14(20)24-3)11(22)17-13-16-8(7-25-13)6-10(21)23-5-2/h7,9H,4-6H2,1-3H3,(H2,15,18)(H,16,17,22)
InChIKeyXORCFTOHBBECOI-UHFFFAOYSA-N
MW384.49 g/mol
LogP1.73
Rot. Bonds8

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

ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 46305444) has the molecular formula C14H20N6O3S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID46305444
Molecular FormulaC14H20N6O3S2
Molecular Weight384.49 g/mol
Exact Mass384.10
IUPAC Nameethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC)n2c(N)nnc2SC)n1
InChIInChI=1S/C14H20N6O3S2/c1-4-9(20-12(15)18-19-14(20)24-3)11(22)17-13-16-8(7-25-13)6-10(21)23-5-2/h7,9H,4-6H2,1-3H3,(H2,15,18)(H,16,17,22)
InChIKeyXORCFTOHBBECOI-UHFFFAOYSA-N
XLogP1.73
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305601
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-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725
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
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide
CID 27244905
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-[2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 7748208
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-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46306796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate (CID 46305444) is ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-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-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(CC)n2c(N)nnc2SC)n1.
What is the InChIKey of ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is XORCFTOHBBECOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3S2/c1-4-9(20-12(15)18-19-14(20)24-3)11(22)17-13-16-8(7-25-13)6-10(21)23-5-2/h7,9H,4-6H2,1-3H3,(H2,15,18)(H,16,17,22).
What are the key properties of ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 384.49 g/mol, XLogP of 1.73, 8 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-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 46305444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).