N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C19H24N4O4S — CID 3205625

IUPACN'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C19H24N4O4S/c1-27-11-9-20-17(25)14-23(13-15-5-3-2-4-6-15)18(26)8-7-16(24)22-19-21-10-12-28-19/h2-6,10,12H,7-9,11,13-14H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyGVTQTSODJGACDH-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.65
Rot. Bonds11

About N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205625) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205625
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C19H24N4O4S/c1-27-11-9-20-17(25)14-23(13-15-5-3-2-4-6-15)18(26)8-7-16(24)22-19-21-10-12-28-19/h2-6,10,12H,7-9,11,13-14H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyGVTQTSODJGACDH-UHFFFAOYSA-N
XLogP1.65
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205625) is N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is COCCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is GVTQTSODJGACDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-27-11-9-20-17(25)14-23(13-15-5-3-2-4-6-15)18(26)8-7-16(24)22-19-21-10-12-28-19/h2-6,10,12H,7-9,11,13-14H2,1H3,(H,20,25)(H,21,22,24).
What are the key properties of N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 404.49 g/mol, XLogP of 1.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).