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

C19H23FN4O4S — CID 646342

IUPACN'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C19H23FN4O4S/c1-28-10-9-24(13-17(26)22-12-14-2-4-15(20)5-3-14)18(27)7-6-16(25)23-19-21-8-11-29-19/h2-5,8,11H,6-7,9-10,12-13H2,1H3,(H,22,26)(H,21,23,25)
InChIKeyABNUABUVTIHLFB-UHFFFAOYSA-N
MW422.48 g/mol
LogP1.79
Rot. Bonds11

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

N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 646342) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID646342
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC NameN'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C19H23FN4O4S/c1-28-10-9-24(13-17(26)22-12-14-2-4-15(20)5-3-14)18(27)7-6-16(25)23-19-21-8-11-29-19/h2-5,8,11H,6-7,9-10,12-13H2,1H3,(H,22,26)(H,21,23,25)
InChIKeyABNUABUVTIHLFB-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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 646342) is N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide is COCCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is ABNUABUVTIHLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-28-10-9-24(13-17(26)22-12-14-2-4-15(20)5-3-14)18(27)7-6-16(25)23-19-21-8-11-29-19/h2-5,8,11H,6-7,9-10,12-13H2,1H3,(H,22,26)(H,21,23,25).
What are the key properties of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-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'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 646342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).