ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate

C17H22N4O6S2 — CID 25094936

IUPACethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate
SMILESCCOC(=O)CN(CCCNC(=O)OCc1cncs1)C(=O)OCc1cncs1
InChIInChI=1S/C17H22N4O6S2/c1-2-25-15(22)8-21(17(24)27-10-14-7-19-12-29-14)5-3-4-20-16(23)26-9-13-6-18-11-28-13/h6-7,11-12H,2-5,8-10H2,1H3,(H,20,23)
InChIKeyDPRQHRJBRPIAEM-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.42
Rot. Bonds11

About ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate

ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate (PubChem CID 25094936) has the molecular formula C17H22N4O6S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate
PubChem CID25094936
Molecular FormulaC17H22N4O6S2
Molecular Weight442.52 g/mol
Exact Mass442.10
IUPAC Nameethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate
SMILESCCOC(=O)CN(CCCNC(=O)OCc1cncs1)C(=O)OCc1cncs1
InChIInChI=1S/C17H22N4O6S2/c1-2-25-15(22)8-21(17(24)27-10-14-7-19-12-29-14)5-3-4-20-16(23)26-9-13-6-18-11-28-13/h6-7,11-12H,2-5,8-10H2,1H3,(H,20,23)
InChIKeyDPRQHRJBRPIAEM-UHFFFAOYSA-N
XLogP2.42
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]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-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate?
The IUPAC name of ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate (CID 25094936) is ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate.
What is the SMILES notation for ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate?
The canonical SMILES for ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate is CCOC(=O)CN(CCCNC(=O)OCc1cncs1)C(=O)OCc1cncs1.
What is the InChIKey of ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate?
The InChIKey is DPRQHRJBRPIAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6S2/c1-2-25-15(22)8-21(17(24)27-10-14-7-19-12-29-14)5-3-4-20-16(23)26-9-13-6-18-11-28-13/h6-7,11-12H,2-5,8-10H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate?
ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate has a molecular weight of 442.52 g/mol, XLogP of 2.42, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate is sourced from PubChem (CID 25094936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).