ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate

C22H31N5O5 — CID 46383314

IUPACethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(Cc2nc3cc(C(=O)N(CC)CC)ccc3o2)CC1
InChIInChI=1S/C22H31N5O5/c1-4-26(5-2)21(29)16-7-8-18-17(13-16)24-19(32-18)15-25-9-11-27(12-10-25)22(30)23-14-20(28)31-6-3/h7-8,13H,4-6,9-12,14-15H2,1-3H3,(H,23,30)
InChIKeyWGXMBMVRGWQTSG-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.70
Rot. Bonds8

About ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate

ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate (PubChem CID 46383314) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate
PubChem CID46383314
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Nameethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(Cc2nc3cc(C(=O)N(CC)CC)ccc3o2)CC1
InChIInChI=1S/C22H31N5O5/c1-4-26(5-2)21(29)16-7-8-18-17(13-16)24-19(32-18)15-25-9-11-27(12-10-25)22(30)23-14-20(28)31-6-3/h7-8,13H,4-6,9-12,14-15H2,1-3H3,(H,23,30)
InChIKeyWGXMBMVRGWQTSG-UHFFFAOYSA-N
XLogP1.70
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate (CID 46383314) is ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCN(Cc2nc3cc(C(=O)N(CC)CC)ccc3o2)CC1.
What is the InChIKey of ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate?
The InChIKey is WGXMBMVRGWQTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-4-26(5-2)21(29)16-7-8-18-17(13-16)24-19(32-18)15-25-9-11-27(12-10-25)22(30)23-14-20(28)31-6-3/h7-8,13H,4-6,9-12,14-15H2,1-3H3,(H,23,30).
What are the key properties of ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate?
ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate has a molecular weight of 445.52 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[5-(diethylcarbamoyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 46383314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).