ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate

C13H18N6O3S2 — CID 4681808

IUPACethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nncn2C)s1
InChIInChI=1S/C13H18N6O3S2/c1-4-8(23-13-18-14-7-19(13)3)11(21)15-12-17-16-9(24-12)6-10(20)22-5-2/h7-8H,4-6H2,1-3H3,(H,15,17,21)
InChIKeyAMFKMOLYLKHMPX-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.28
Rot. Bonds8

About ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 4681808) has the molecular formula C13H18N6O3S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID4681808
Molecular FormulaC13H18N6O3S2
Molecular Weight370.46 g/mol
Exact Mass370.09
IUPAC Nameethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nncn2C)s1
InChIInChI=1S/C13H18N6O3S2/c1-4-8(23-13-18-14-7-19(13)3)11(21)15-12-17-16-9(24-12)6-10(20)22-5-2/h7-8H,4-6H2,1-3H3,(H,15,17,21)
InChIKeyAMFKMOLYLKHMPX-UHFFFAOYSA-N
XLogP1.28
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 7121163
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 7326586
ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate
CID 665313
methyl 2-[(2R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163793
ethyl 2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]acetate
CID 3112368
(2R)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7121111
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 40829981
ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163816
ethyl 2-[5-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
CID 75387743
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304378
ethyl 2-[2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46304439
ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate (CID 4681808) is ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nncn2C)s1.
What is the InChIKey of ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is AMFKMOLYLKHMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3S2/c1-4-8(23-13-18-14-7-19(13)3)11(21)15-12-17-16-9(24-12)6-10(20)22-5-2/h7-8H,4-6H2,1-3H3,(H,15,17,21).
What are the key properties of ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 370.46 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 4681808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).