ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate

C23H26N4O4S — CID 645522

IUPACethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)o1)c1ccccc1
InChIInChI=1S/C23H26N4O4S/c1-4-30-22(29)14-27(18-8-6-5-7-9-18)21(28)15-32-23-26-25-20(31-23)13-24-19-11-10-16(2)12-17(19)3/h5-12,24H,4,13-15H2,1-3H3
InChIKeyBZYAOIGZRYMXBJ-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.99
Rot. Bonds10

About ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate

ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate (PubChem CID 645522) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
PubChem CID645522
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Nameethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)o1)c1ccccc1
InChIInChI=1S/C23H26N4O4S/c1-4-30-22(29)14-27(18-8-6-5-7-9-18)21(28)15-32-23-26-25-20(31-23)13-24-19-11-10-16(2)12-17(19)3/h5-12,24H,4,13-15H2,1-3H3
InChIKeyBZYAOIGZRYMXBJ-UHFFFAOYSA-N
XLogP3.99
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate (CID 645522) is ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)o1)c1ccccc1.
What is the InChIKey of ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
The InChIKey is BZYAOIGZRYMXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-4-30-22(29)14-27(18-8-6-5-7-9-18)21(28)15-32-23-26-25-20(31-23)13-24-19-11-10-16(2)12-17(19)3/h5-12,24H,4,13-15H2,1-3H3.
What are the key properties of ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate has a molecular weight of 454.55 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate is sourced from PubChem (CID 645522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).