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

C24H25FN4O4S — CID 3205358

IUPACN'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C24H25FN4O4S/c1-2-33-20-9-7-19(8-10-20)29(16-22(31)27-15-17-3-5-18(25)6-4-17)23(32)12-11-21(30)28-24-26-13-14-34-24/h3-10,13-14H,2,11-12,15-16H2,1H3,(H,27,31)(H,26,28,30)
InChIKeyISPGLZAUIPETPA-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.75
Rot. Bonds11

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

N'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205358) has the molecular formula C24H25FN4O4S and a molecular weight of 484.55 g/mol. Its IUPAC name is N'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205358
Molecular FormulaC24H25FN4O4S
Molecular Weight484.55 g/mol
Exact Mass484.16
IUPAC NameN'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C24H25FN4O4S/c1-2-33-20-9-7-19(8-10-20)29(16-22(31)27-15-17-3-5-18(25)6-4-17)23(32)12-11-21(30)28-24-26-13-14-34-24/h3-10,13-14H,2,11-12,15-16H2,1H3,(H,27,31)(H,26,28,30)
InChIKeyISPGLZAUIPETPA-UHFFFAOYSA-N
XLogP3.75
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205358) is N'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is ISPGLZAUIPETPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4S/c1-2-33-20-9-7-19(8-10-20)29(16-22(31)27-15-17-3-5-18(25)6-4-17)23(32)12-11-21(30)28-24-26-13-14-34-24/h3-10,13-14H,2,11-12,15-16H2,1H3,(H,27,31)(H,26,28,30).
What are the key properties of N'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 484.55 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethoxyphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).