ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C12H18N4O4S2 — CID 120917983

IUPACethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)[C@H]2NCCO[C@@H]2C)s1
InChIInChI=1S/C12H18N4O4S2/c1-3-19-8(17)6-21-12-16-15-11(22-12)14-10(18)9-7(2)20-5-4-13-9/h7,9,13H,3-6H2,1-2H3,(H,14,15,18)/t7-,9+/m1/s1
InChIKeyOGHDHXBFHVUDKT-APPZFPTMSA-N
MW346.43 g/mol
LogP0.51
Rot. Bonds6

About ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 120917983) has the molecular formula C12H18N4O4S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID120917983
Molecular FormulaC12H18N4O4S2
Molecular Weight346.43 g/mol
Exact Mass346.08
IUPAC Nameethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)[C@H]2NCCO[C@@H]2C)s1
InChIInChI=1S/C12H18N4O4S2/c1-3-19-8(17)6-21-12-16-15-11(22-12)14-10(18)9-7(2)20-5-4-13-9/h7,9,13H,3-6H2,1-2H3,(H,14,15,18)/t7-,9+/m1/s1
InChIKeyOGHDHXBFHVUDKT-APPZFPTMSA-N
XLogP0.51
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]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

ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 120783360
(2R,3S)-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]morpholine-3-carboxamide
CID 120917902
ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 66872366
(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-3-carboxamide;hydrochloride
CID 120921499
ethyl 2-[[5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 30206765
ethyl 2-[[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264963
ethyl 2-[[5-[[(2R)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264987
ethyl 2-[[5-[[cyclohexyl(cyclopentyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 66872747
ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 120616919
ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264997
ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 30748005
ethyl 2-[[5-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 46616081

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 120917983) is ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)[C@H]2NCCO[C@@H]2C)s1.
What is the InChIKey of ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OGHDHXBFHVUDKT-APPZFPTMSA-N. The full InChI is InChI=1S/C12H18N4O4S2/c1-3-19-8(17)6-21-12-16-15-11(22-12)14-10(18)9-7(2)20-5-4-13-9/h7,9,13H,3-6H2,1-2H3,(H,14,15,18)/t7-,9+/m1/s1.
What are the key properties of ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 346.43 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 120917983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).