methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C17H21N5O4S2 — CID 18578442

IUPACmethyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C17H21N5O4S2/c1-17(2,3)20-14(25)19-15-21-22-16(28-15)27-9-12(23)18-11-7-5-10(6-8-11)13(24)26-4/h5-8H,9H2,1-4H3,(H,18,23)(H2,19,20,21,25)
InChIKeyLLFWVEANGDBPEM-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.98
Rot. Bonds6

About methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 18578442) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID18578442
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC Namemethyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C17H21N5O4S2/c1-17(2,3)20-14(25)19-15-21-22-16(28-15)27-9-12(23)18-11-7-5-10(6-8-11)13(24)26-4/h5-8H,9H2,1-4H3,(H,18,23)(H2,19,20,21,25)
InChIKeyLLFWVEANGDBPEM-UHFFFAOYSA-N
XLogP2.98
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 18578442) is methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is LLFWVEANGDBPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c1-17(2,3)20-14(25)19-15-21-22-16(28-15)27-9-12(23)18-11-7-5-10(6-8-11)13(24)26-4/h5-8H,9H2,1-4H3,(H,18,23)(H2,19,20,21,25).
What are the key properties of methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 423.52 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 18578442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).