methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C12H16N6O3S2 — CID 46306405

IUPACmethyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCC(C(=O)Nc1nccs1)n1c(N)nnc1SCC(=O)OC
InChIInChI=1S/C12H16N6O3S2/c1-3-7(9(20)15-11-14-4-5-22-11)18-10(13)16-17-12(18)23-6-8(19)21-2/h4-5,7H,3,6H2,1-2H3,(H2,13,16)(H,14,15,20)
InChIKeyYNQIXNNJOARBGH-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.17
Rot. Bonds7

About methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46306405) has the molecular formula C12H16N6O3S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID46306405
Molecular FormulaC12H16N6O3S2
Molecular Weight356.43 g/mol
Exact Mass356.07
IUPAC Namemethyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCC(C(=O)Nc1nccs1)n1c(N)nnc1SCC(=O)OC
InChIInChI=1S/C12H16N6O3S2/c1-3-7(9(20)15-11-14-4-5-22-11)18-10(13)16-17-12(18)23-6-8(19)21-2/h4-5,7H,3,6H2,1-2H3,(H2,13,16)(H,14,15,20)
InChIKeyYNQIXNNJOARBGH-UHFFFAOYSA-N
XLogP1.17
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 46306076
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-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306515
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
methyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306384
ethyl 2-[[5-amino-4-[1-(4-ethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306504
ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306529
2-amino-N-(1,3-thiazol-2-yl)butanamide
CID 43649283
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-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306537
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-(2,4-dimethoxyphenyl)butanamide
CID 46305555

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 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) is methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCC(C(=O)Nc1nccs1)n1c(N)nnc1SCC(=O)OC.
What is the InChIKey of methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is YNQIXNNJOARBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3S2/c1-3-7(9(20)15-11-14-4-5-22-11)18-10(13)16-17-12(18)23-6-8(19)21-2/h4-5,7H,3,6H2,1-2H3,(H2,13,16)(H,14,15,20).
What are the key properties of methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 356.43 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46306405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).