N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide

C20H26N4O5S — CID 3205626

IUPACN'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)CN(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C20H26N4O5S/c1-28-11-9-21-18(26)14-24(13-15-3-5-16(29-2)6-4-15)19(27)8-7-17(25)23-20-22-10-12-30-20/h3-6,10,12H,7-9,11,13-14H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeyAAONCATVCKHNET-UHFFFAOYSA-N
MW434.52 g/mol
LogP1.66
Rot. Bonds12

About N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205626) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205626
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC NameN'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)CN(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C20H26N4O5S/c1-28-11-9-21-18(26)14-24(13-15-3-5-16(29-2)6-4-15)19(27)8-7-17(25)23-20-22-10-12-30-20/h3-6,10,12H,7-9,11,13-14H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeyAAONCATVCKHNET-UHFFFAOYSA-N
XLogP1.66
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.66
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 N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205626) is N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is COCCNC(=O)CN(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is AAONCATVCKHNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-28-11-9-21-18(26)14-24(13-15-3-5-16(29-2)6-4-15)19(27)8-7-17(25)23-20-22-10-12-30-20/h3-6,10,12H,7-9,11,13-14H2,1-2H3,(H,21,26)(H,22,23,25).
What are the key properties of N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 434.52 g/mol, XLogP of 1.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).