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

C24H25FN4O4S — CID 3205365

IUPACN'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C24H25FN4O4S/c1-33-20-8-4-18(5-9-20)15-29(16-22(31)27-14-17-2-6-19(25)7-3-17)23(32)11-10-21(30)28-24-26-12-13-34-24/h2-9,12-13H,10-11,14-16H2,1H3,(H,27,31)(H,26,28,30)
InChIKeyKHVWEMGEIQSTCX-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.35
Rot. Bonds11

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

N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205365) has the molecular formula C24H25FN4O4S and a molecular weight of 484.55 g/mol. Its IUPAC name is N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205365
Molecular FormulaC24H25FN4O4S
Molecular Weight484.55 g/mol
Exact Mass484.16
IUPAC NameN'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C24H25FN4O4S/c1-33-20-8-4-18(5-9-20)15-29(16-22(31)27-14-17-2-6-19(25)7-3-17)23(32)11-10-21(30)28-24-26-12-13-34-24/h2-9,12-13H,10-11,14-16H2,1H3,(H,27,31)(H,26,28,30)
InChIKeyKHVWEMGEIQSTCX-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205365) is N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(CN(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)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is KHVWEMGEIQSTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4S/c1-33-20-8-4-18(5-9-20)15-29(16-22(31)27-14-17-2-6-19(25)7-3-17)23(32)11-10-21(30)28-24-26-12-13-34-24/h2-9,12-13H,10-11,14-16H2,1H3,(H,27,31)(H,26,28,30).
What are the key properties of N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 484.55 g/mol, XLogP of 3.35, 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'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).