[5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate

C17H21N3O5S — CID 122641508

IUPAC[5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate
SMILESCCOC(C(=O)N(C)OC)c1ccc(-c2nnc(COC(C)=O)s2)cc1
InChIInChI=1S/C17H21N3O5S/c1-5-24-15(17(22)20(3)23-4)12-6-8-13(9-7-12)16-19-18-14(26-16)10-25-11(2)21/h6-9,15H,5,10H2,1-4H3
InChIKeyHPKIQPLQDWPOJP-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.37
Rot. Bonds8

About [5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate

[5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate (PubChem CID 122641508) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is [5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate
PubChem CID122641508
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name[5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate
SMILESCCOC(C(=O)N(C)OC)c1ccc(-c2nnc(COC(C)=O)s2)cc1
InChIInChI=1S/C17H21N3O5S/c1-5-24-15(17(22)20(3)23-4)12-6-8-13(9-7-12)16-19-18-14(26-16)10-25-11(2)21/h6-9,15H,5,10H2,1-4H3
InChIKeyHPKIQPLQDWPOJP-UHFFFAOYSA-N
XLogP2.37
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate?
The IUPAC name of [5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate (CID 122641508) is [5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate.
What is the SMILES notation for [5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate?
The canonical SMILES for [5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate is CCOC(C(=O)N(C)OC)c1ccc(-c2nnc(COC(C)=O)s2)cc1.
What is the InChIKey of [5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate?
The InChIKey is HPKIQPLQDWPOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-5-24-15(17(22)20(3)23-4)12-6-8-13(9-7-12)16-19-18-14(26-16)10-25-11(2)21/h6-9,15H,5,10H2,1-4H3.
What are the key properties of [5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate?
[5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate has a molecular weight of 379.44 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[1-ethoxy-2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl acetate is sourced from PubChem (CID 122641508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).