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

C22H30N4O6S — CID 3205598

IUPACN'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)C(c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C22H30N4O6S/c1-30-13-10-23-21(29)20(16-4-6-17(32-3)7-5-16)26(12-14-31-2)19(28)9-8-18(27)25-22-24-11-15-33-22/h4-7,11,15,20H,8-10,12-14H2,1-3H3,(H,23,29)(H,24,25,27)
InChIKeyHADALTXZKLKVJR-UHFFFAOYSA-N
MW478.57 g/mol
LogP1.85
Rot. Bonds14

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

N'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205598) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is N'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205598
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC NameN'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)C(c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C22H30N4O6S/c1-30-13-10-23-21(29)20(16-4-6-17(32-3)7-5-16)26(12-14-31-2)19(28)9-8-18(27)25-22-24-11-15-33-22/h4-7,11,15,20H,8-10,12-14H2,1-3H3,(H,23,29)(H,24,25,27)
InChIKeyHADALTXZKLKVJR-UHFFFAOYSA-N
XLogP1.85
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205598) is N'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is COCCNC(=O)C(c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is HADALTXZKLKVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S/c1-30-13-10-23-21(29)20(16-4-6-17(32-3)7-5-16)26(12-14-31-2)19(28)9-8-18(27)25-22-24-11-15-33-22/h4-7,11,15,20H,8-10,12-14H2,1-3H3,(H,23,29)(H,24,25,27).
What are the key properties of N'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 478.57 g/mol, XLogP of 1.85, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methoxyethyl)-N'-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).