N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

C25H28N4O3S — CID 3866552

IUPACN'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c(C)c1
InChIInChI=1S/C25H28N4O3S/c1-18-8-9-21(19(2)16-18)29(17-23(31)26-13-12-20-6-4-3-5-7-20)24(32)11-10-22(30)28-25-27-14-15-33-25/h3-9,14-16H,10-13,17H2,1-2H3,(H,26,31)(H,27,28,30)
InChIKeyMTHCOWQKMGJFFK-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.87
Rot. Bonds10

About N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3866552) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3866552
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c(C)c1
InChIInChI=1S/C25H28N4O3S/c1-18-8-9-21(19(2)16-18)29(17-23(31)26-13-12-20-6-4-3-5-7-20)24(32)11-10-22(30)28-25-27-14-15-33-25/h3-9,14-16H,10-13,17H2,1-2H3,(H,26,31)(H,27,28,30)
InChIKeyMTHCOWQKMGJFFK-UHFFFAOYSA-N
XLogP3.87
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205266
N'-(2,3-dimethylphenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
CID 3208386
N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
CID 3208402
N'-(2,5-dimethylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205678
N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204774
N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205297
N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205302
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205738
N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205704
N'-(4-methylphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205463
N'-(2,4-dimethylphenyl)-N-(2-phenylethyl)butanediamide
CID 4524701
2-[benzyl(methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 18134023

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3866552) is N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is Cc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c(C)c1.
What is the InChIKey of N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is MTHCOWQKMGJFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-18-8-9-21(19(2)16-18)29(17-23(31)26-13-12-20-6-4-3-5-7-20)24(32)11-10-22(30)28-25-27-14-15-33-25/h3-9,14-16H,10-13,17H2,1-2H3,(H,26,31)(H,27,28,30).
What are the key properties of N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 464.59 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3866552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).