methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C16H19N3O4S2 — CID 100539340

IUPACmethyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)s1
InChIInChI=1S/C16H19N3O4S2/c1-9-5-6-10(2)12(7-9)23-11(3)14(21)17-15-18-19-16(25-15)24-8-13(20)22-4/h5-7,11H,8H2,1-4H3,(H,17,18,21)/t11-/m1/s1
InChIKeyOIXXDHQMYYIYLB-LLVKDONJSA-N
MW381.48 g/mol
LogP2.83
Rot. Bonds7

About methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100539340) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID100539340
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Namemethyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)s1
InChIInChI=1S/C16H19N3O4S2/c1-9-5-6-10(2)12(7-9)23-11(3)14(21)17-15-18-19-16(25-15)24-8-13(20)22-4/h5-7,11H,8H2,1-4H3,(H,17,18,21)/t11-/m1/s1
InChIKeyOIXXDHQMYYIYLB-LLVKDONJSA-N
XLogP2.83
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[5-[2-(2,5-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133161826
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,5-dimethylphenoxy)propanamide
CID 133201588
methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133201573
methyl 2-[[5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100592289
methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210507
(2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100584148
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 133161728
2-(2,3-dimethylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864442
ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39880735
methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210937
methyl 2-[[5-[[(2S)-2-phenylsulfanylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100591935
(2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7858558

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100539340) is methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)s1.
What is the InChIKey of methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OIXXDHQMYYIYLB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-9-5-6-10(2)12(7-9)23-11(3)14(21)17-15-18-19-16(25-15)24-8-13(20)22-4/h5-7,11H,8H2,1-4H3,(H,17,18,21)/t11-/m1/s1.
What are the key properties of methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 381.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100539340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).