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

C23H23FN4O4S — CID 3205357

IUPACN'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H23FN4O4S/c1-32-19-8-6-18(7-9-19)28(15-21(30)26-14-16-2-4-17(24)5-3-16)22(31)11-10-20(29)27-23-25-12-13-33-23/h2-9,12-13H,10-11,14-15H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyMHWWKAFAAHKFHL-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.36
Rot. Bonds10

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

N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205357) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205357
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC NameN'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H23FN4O4S/c1-32-19-8-6-18(7-9-19)28(15-21(30)26-14-16-2-4-17(24)5-3-16)22(31)11-10-20(29)27-23-25-12-13-33-23/h2-9,12-13H,10-11,14-15H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyMHWWKAFAAHKFHL-UHFFFAOYSA-N
XLogP3.36
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.36
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'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205357) is N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is MHWWKAFAAHKFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-32-19-8-6-18(7-9-19)28(15-21(30)26-14-16-2-4-17(24)5-3-16)22(31)11-10-20(29)27-23-25-12-13-33-23/h2-9,12-13H,10-11,14-15H2,1H3,(H,26,30)(H,25,27,29).
What are the key properties of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 470.53 g/mol, XLogP of 3.36, 10 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'-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).