ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C14H22N4O5S2 — CID 39123117

IUPACethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)CCNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H22N4O5S2/c1-5-22-10(20)8-24-13-18-17-11(25-13)16-9(19)6-7-15-12(21)23-14(2,3)4/h5-8H2,1-4H3,(H,15,21)(H,16,17,19)
InChIKeyZKHMPOVHZNCXQE-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.05
Rot. Bonds8

About ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 39123117) has the molecular formula C14H22N4O5S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID39123117
Molecular FormulaC14H22N4O5S2
Molecular Weight390.49 g/mol
Exact Mass390.10
IUPAC Nameethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)CCNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H22N4O5S2/c1-5-22-10(20)8-24-13-18-17-11(25-13)16-9(19)6-7-15-12(21)23-14(2,3)4/h5-8H2,1-4H3,(H,15,21)(H,16,17,19)
InChIKeyZKHMPOVHZNCXQE-UHFFFAOYSA-N
XLogP2.05
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 39123117) is ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)CCNC(=O)OC(C)(C)C)s1.
What is the InChIKey of ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is ZKHMPOVHZNCXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O5S2/c1-5-22-10(20)8-24-13-18-17-11(25-13)16-9(19)6-7-15-12(21)23-14(2,3)4/h5-8H2,1-4H3,(H,15,21)(H,16,17,19).
What are the key properties of ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 390.49 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 39123117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).