N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide

C24H26N4O4S — CID 3205297

IUPACN'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C24H26N4O4S/c1-2-32-20-10-8-19(9-11-20)28(17-22(30)26-16-18-6-4-3-5-7-18)23(31)13-12-21(29)27-24-25-14-15-33-24/h3-11,14-15H,2,12-13,16-17H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyZMSJIOLDARHPCW-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.61
Rot. Bonds11

About N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205297) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205297
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C24H26N4O4S/c1-2-32-20-10-8-19(9-11-20)28(17-22(30)26-16-18-6-4-3-5-7-18)23(31)13-12-21(29)27-24-25-14-15-33-24/h3-11,14-15H,2,12-13,16-17H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyZMSJIOLDARHPCW-UHFFFAOYSA-N
XLogP3.61
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205520
N'-(2-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205332
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-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205704
N'-(4-ethoxyphenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
CID 3208392
4-(4-ethoxyphenyl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 17436186
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-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3866552
3-(N-acetyl-4-ethoxyanilino)-N-benzylpropanamide
CID 113129395
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(2-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205521
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 655289

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205297) is N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide is CCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is ZMSJIOLDARHPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-2-32-20-10-8-19(9-11-20)28(17-22(30)26-16-18-6-4-3-5-7-18)23(31)13-12-21(29)27-24-25-14-15-33-24/h3-11,14-15H,2,12-13,16-17H2,1H3,(H,26,30)(H,25,27,29).
What are the key properties of N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 466.56 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).