N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C26H30N4O4S — CID 3205496

IUPACN'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C26H30N4O4S/c1-26(2,3)29-24(34)23(19-9-11-20(31)12-10-19)30(17-18-7-5-4-6-8-18)22(33)14-13-21(32)28-25-27-15-16-35-25/h4-12,15-16,23,31H,13-14,17H2,1-3H3,(H,29,34)(H,27,28,32)
InChIKeyQCWMDLQTVVYKDB-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.25
Rot. Bonds9

About N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205496) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205496
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C26H30N4O4S/c1-26(2,3)29-24(34)23(19-9-11-20(31)12-10-19)30(17-18-7-5-4-6-8-18)22(33)14-13-21(32)28-25-27-15-16-35-25/h4-12,15-16,23,31H,13-14,17H2,1-3H3,(H,29,34)(H,27,28,32)
InChIKeyQCWMDLQTVVYKDB-UHFFFAOYSA-N
XLogP4.25
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-Methoxy-benzyl)-N-[(4-methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205335
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205365
N'-(2-Fluorophenyl)-N'-[(isopropylcarbamoyl)(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-YL)succinamide
CID 3205481
N'-[(Tert-butylcarbamoyl)(4-hydroxyphenyl)methyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-YL)succinamide
CID 3205494
N'-[(Tert-butylcarbamoyl)(4-hydroxyphenyl)methyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-YL)succinamide
CID 3205540
N'-(2-Methoxyethyl)-N'-[(4-methoxyphenyl)[(2-methylbutan-2-YL)carbamoyl]methyl]-N-(1,3-thiazol-2-YL)succinamide
CID 3205555
N-[(4-Methoxy-benzylcarbamoyl)-methyl]-N-(2-methoxy-ethyl)-N'-thiazol-2-yl-succinamide
CID 644600
N-Furan-2-ylmethyl-N-[(4-hydroxy-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 650305
N-[(4-Methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-N-m-tolyl-succinamide
CID 3205318
N-Cyclopentylcarbamoylmethyl-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205406
N-Cyclohexylcarbamoylmethyl-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205439
N-(Isopropylcarbamoyl-methyl)-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205474

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205496) is N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is QCWMDLQTVVYKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-26(2,3)29-24(34)23(19-9-11-20(31)12-10-19)30(17-18-7-5-4-6-8-18)22(33)14-13-21(32)28-25-27-15-16-35-25/h4-12,15-16,23,31H,13-14,17H2,1-3H3,(H,29,34)(H,27,28,32).
What are the key properties of N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 494.62 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).