1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide

C20H22Cl2N4O4S — CID 177062027

IUPAC1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide
SMILESNCCOCCOCC(=O)N1CC=C(C(=O)Nc2csc(-c3ccc(Cl)c(Cl)c3)n2)C1
InChIInChI=1S/C20H22Cl2N4O4S/c21-15-2-1-13(9-16(15)22)20-25-17(12-31-20)24-19(28)14-3-5-26(10-14)18(27)11-30-8-7-29-6-4-23/h1-3,9,12H,4-8,10-11,23H2,(H,24,28)
InChIKeyIEFURMQWRKWMOG-UHFFFAOYSA-N
MW485.39 g/mol
LogP2.82
Rot. Bonds10

About 1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide

1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide (PubChem CID 177062027) has the molecular formula C20H22Cl2N4O4S and a molecular weight of 485.39 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide
PubChem CID177062027
Molecular FormulaC20H22Cl2N4O4S
Molecular Weight485.39 g/mol
Exact Mass484.07
IUPAC Name1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide
SMILESNCCOCCOCC(=O)N1CC=C(C(=O)Nc2csc(-c3ccc(Cl)c(Cl)c3)n2)C1
InChIInChI=1S/C20H22Cl2N4O4S/c21-15-2-1-13(9-16(15)22)20-25-17(12-31-20)24-19(28)14-3-5-26(10-14)18(27)11-30-8-7-29-6-4-23/h1-3,9,12H,4-8,10-11,23H2,(H,24,28)
InChIKeyIEFURMQWRKWMOG-UHFFFAOYSA-N
XLogP2.82
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide?
The IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide (CID 177062027) is 1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide?
The canonical SMILES for 1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide is NCCOCCOCC(=O)N1CC=C(C(=O)Nc2csc(-c3ccc(Cl)c(Cl)c3)n2)C1.
What is the InChIKey of 1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide?
The InChIKey is IEFURMQWRKWMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O4S/c21-15-2-1-13(9-16(15)22)20-25-17(12-31-20)24-19(28)14-3-5-26(10-14)18(27)11-30-8-7-29-6-4-23/h1-3,9,12H,4-8,10-11,23H2,(H,24,28).
What are the key properties of 1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide?
1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide has a molecular weight of 485.39 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]-N-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-2,5-dihydropyrrole-3-carboxamide is sourced from PubChem (CID 177062027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).