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

C24H25FN4O4S — CID 3205336

IUPACN'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C24H25FN4O4S/c1-33-20-8-4-17(5-9-20)14-27-22(31)16-29(15-18-2-6-19(25)7-3-18)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)
InChIKeyMOALVUKUZDLLPW-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.35
Rot. Bonds11

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

N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205336) has the molecular formula C24H25FN4O4S and a molecular weight of 484.55 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205336
Molecular FormulaC24H25FN4O4S
Molecular Weight484.55 g/mol
Exact Mass484.16
IUPAC NameN'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C24H25FN4O4S/c1-33-20-8-4-17(5-9-20)14-27-22(31)16-29(15-18-2-6-19(25)7-3-18)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)
InChIKeyMOALVUKUZDLLPW-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'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205336) is N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is MOALVUKUZDLLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4S/c1-33-20-8-4-17(5-9-20)14-27-22(31)16-29(15-18-2-6-19(25)7-3-18)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'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-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'-[(4-fluorophenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).