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

C19H23FN4O4S — CID 3205627

IUPACN'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C19H23FN4O4S/c1-28-10-8-21-17(26)13-24(12-14-2-4-15(20)5-3-14)18(27)7-6-16(25)23-19-22-9-11-29-19/h2-5,9,11H,6-8,10,12-13H2,1H3,(H,21,26)(H,22,23,25)
InChIKeySBYJRADXIUDJDE-UHFFFAOYSA-N
MW422.48 g/mol
LogP1.79
Rot. Bonds11

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

N'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205627) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205627
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC NameN'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C19H23FN4O4S/c1-28-10-8-21-17(26)13-24(12-14-2-4-15(20)5-3-14)18(27)7-6-16(25)23-19-22-9-11-29-19/h2-5,9,11H,6-8,10,12-13H2,1H3,(H,21,26)(H,22,23,25)
InChIKeySBYJRADXIUDJDE-UHFFFAOYSA-N
XLogP1.79
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.79
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'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205627) is N'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is COCCNC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is SBYJRADXIUDJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-28-10-8-21-17(26)13-24(12-14-2-4-15(20)5-3-14)18(27)7-6-16(25)23-19-22-9-11-29-19/h2-5,9,11H,6-8,10,12-13H2,1H3,(H,21,26)(H,22,23,25).
What are the key properties of N'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 422.48 g/mol, XLogP of 1.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).