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

C22H29FN4O4S — CID 3205492

IUPACN'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C22H29FN4O4S/c1-22(2,3)26-20(30)19(15-5-7-16(23)8-6-15)27(12-13-31-4)18(29)10-9-17(28)25-21-24-11-14-32-21/h5-8,11,14,19H,9-10,12-13H2,1-4H3,(H,26,30)(H,24,25,28)
InChIKeyADZYJTGWQKFMMX-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.13
Rot. Bonds10

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

N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205492) has the molecular formula C22H29FN4O4S and a molecular weight of 464.56 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205492
Molecular FormulaC22H29FN4O4S
Molecular Weight464.56 g/mol
Exact Mass464.19
IUPAC NameN'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C22H29FN4O4S/c1-22(2,3)26-20(30)19(15-5-7-16(23)8-6-15)27(12-13-31-4)18(29)10-9-17(28)25-21-24-11-14-32-21/h5-8,11,14,19H,9-10,12-13H2,1-4H3,(H,26,30)(H,24,25,28)
InChIKeyADZYJTGWQKFMMX-UHFFFAOYSA-N
XLogP3.13
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205492) is N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide is COCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is ADZYJTGWQKFMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O4S/c1-22(2,3)26-20(30)19(15-5-7-16(23)8-6-15)27(12-13-31-4)18(29)10-9-17(28)25-21-24-11-14-32-21/h5-8,11,14,19H,9-10,12-13H2,1-4H3,(H,26,30)(H,24,25,28).
What are the key properties of N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 464.56 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).