methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C16H20N4O6S3 — CID 133210937

IUPACmethyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)C(C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1
InChIInChI=1S/C16H20N4O6S3/c1-10(26-12-7-5-11(6-8-12)20(2)29(4,23)24)14(22)17-15-18-19-16(28-15)27-9-13(21)25-3/h5-8,10H,9H2,1-4H3,(H,17,18,22)
InChIKeyHRBQQERPYMZIBM-UHFFFAOYSA-N
MW460.56 g/mol
LogP1.61
Rot. Bonds9

About methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 133210937) has the molecular formula C16H20N4O6S3 and a molecular weight of 460.56 g/mol. Its IUPAC name is methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID133210937
Molecular FormulaC16H20N4O6S3
Molecular Weight460.56 g/mol
Exact Mass460.05
IUPAC Namemethyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)C(C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1
InChIInChI=1S/C16H20N4O6S3/c1-10(26-12-7-5-11(6-8-12)20(2)29(4,23)24)14(22)17-15-18-19-16(28-15)27-9-13(21)25-3/h5-8,10H,9H2,1-4H3,(H,17,18,22)
InChIKeyHRBQQERPYMZIBM-UHFFFAOYSA-N
XLogP1.61
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100681116
methyl 2-[[5-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100541037
methyl 2-[[5-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133160253
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920
methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210507
methyl 2-[[5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100592289
methyl 2-[[5-[2-(2,5-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133161826
methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133201573
methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100539340
methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210313
methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100764829
2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 78525105

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 133210937) is methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)C(C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1.
What is the InChIKey of methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is HRBQQERPYMZIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6S3/c1-10(26-12-7-5-11(6-8-12)20(2)29(4,23)24)14(22)17-15-18-19-16(28-15)27-9-13(21)25-3/h5-8,10H,9H2,1-4H3,(H,17,18,22).
What are the key properties of methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 460.56 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 133210937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).