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

C17H22N4O6S3 — CID 100681116

IUPACmethyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SCC(=O)OC)s1
InChIInChI=1S/C17H22N4O6S3/c1-5-13(27-12-8-6-11(7-9-12)21(2)30(4,24)25)15(23)18-16-19-20-17(29-16)28-10-14(22)26-3/h6-9,13H,5,10H2,1-4H3,(H,18,19,23)/t13-/m1/s1
InChIKeyWYGUJBDWOYKMLJ-CYBMUJFWSA-N
MW474.59 g/mol
LogP2.00
Rot. Bonds10

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

methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100681116) has the molecular formula C17H22N4O6S3 and a molecular weight of 474.59 g/mol. Its IUPAC name is methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID100681116
Molecular FormulaC17H22N4O6S3
Molecular Weight474.59 g/mol
Exact Mass474.07
IUPAC Namemethyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SCC(=O)OC)s1
InChIInChI=1S/C17H22N4O6S3/c1-5-13(27-12-8-6-11(7-9-12)21(2)30(4,24)25)15(23)18-16-19-20-17(29-16)28-10-14(22)26-3/h6-9,13H,5,10H2,1-4H3,(H,18,19,23)/t13-/m1/s1
InChIKeyWYGUJBDWOYKMLJ-CYBMUJFWSA-N
XLogP2.00
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.00
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'}

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Related Compounds

methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210937
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-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210313
(2S)-2-(4-methoxyphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100601405
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 1252669
(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100724473
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide
CID 133184399
2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133163990
2-(4-fluorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133184293

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100681116) is methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SCC(=O)OC)s1.
What is the InChIKey of methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is WYGUJBDWOYKMLJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O6S3/c1-5-13(27-12-8-6-11(7-9-12)21(2)30(4,24)25)15(23)18-16-19-20-17(29-16)28-10-14(22)26-3/h6-9,13H,5,10H2,1-4H3,(H,18,19,23)/t13-/m1/s1.
What are the key properties of methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 474.59 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100681116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).