methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C18H24N4O6S3 — CID 100552200

IUPACmethyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOc1ccccc1N(CCCC(=O)Nc1nnc(SCC(=O)OC)s1)S(C)(=O)=O
InChIInChI=1S/C18H24N4O6S3/c1-4-28-14-9-6-5-8-13(14)22(31(3,25)26)11-7-10-15(23)19-17-20-21-18(30-17)29-12-16(24)27-2/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,19,20,23)
InChIKeySERPJTZSROTSSH-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.39
Rot. Bonds12

About methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100552200) has the molecular formula C18H24N4O6S3 and a molecular weight of 488.61 g/mol. Its IUPAC name is methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID100552200
Molecular FormulaC18H24N4O6S3
Molecular Weight488.61 g/mol
Exact Mass488.09
IUPAC Namemethyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOc1ccccc1N(CCCC(=O)Nc1nnc(SCC(=O)OC)s1)S(C)(=O)=O
InChIInChI=1S/C18H24N4O6S3/c1-4-28-14-9-6-5-8-13(14)22(31(3,25)26)11-7-10-15(23)19-17-20-21-18(30-17)29-12-16(24)27-2/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,19,20,23)
InChIKeySERPJTZSROTSSH-UHFFFAOYSA-N
XLogP2.39
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.39
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-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100741089
4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100757486
4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100654975
4-(2-ethoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53286830
methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100764829
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100570876
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100722218
4-(2-ethoxy-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)butanamide
CID 53286560
3-(2-ethoxy-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 113144836
methyl 2-[[5-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133160253
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99132450
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100552200) is methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOc1ccccc1N(CCCC(=O)Nc1nnc(SCC(=O)OC)s1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is SERPJTZSROTSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6S3/c1-4-28-14-9-6-5-8-13(14)22(31(3,25)26)11-7-10-15(23)19-17-20-21-18(30-17)29-12-16(24)27-2/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,19,20,23).
What are the key properties of methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 488.61 g/mol, XLogP of 2.39, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100552200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).