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

C23H25FN4O5S — CID 656031

IUPACN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C23H25FN4O5S/c1-32-13-10-25-22(31)21(16-4-6-17(24)7-5-16)28(15-18-3-2-12-33-18)20(30)9-8-19(29)27-23-26-11-14-34-23/h2-7,11-12,14,21H,8-10,13,15H2,1H3,(H,25,31)(H,26,27,29)
InChIKeyJJVQMHLXTNONAJ-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.13
Rot. Bonds12

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

N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 656031) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID656031
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC NameN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C23H25FN4O5S/c1-32-13-10-25-22(31)21(16-4-6-17(24)7-5-16)28(15-18-3-2-12-33-18)20(30)9-8-19(29)27-23-26-11-14-34-23/h2-7,11-12,14,21H,8-10,13,15H2,1H3,(H,25,31)(H,26,27,29)
InChIKeyJJVQMHLXTNONAJ-UHFFFAOYSA-N
XLogP3.13
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 656031) is N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide is COCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is JJVQMHLXTNONAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c1-32-13-10-25-22(31)21(16-4-6-17(24)7-5-16)28(15-18-3-2-12-33-18)20(30)9-8-19(29)27-23-26-11-14-34-23/h2-7,11-12,14,21H,8-10,13,15H2,1H3,(H,25,31)(H,26,27,29).
What are the key properties of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 488.54 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 656031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).