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

C27H32N4O3S — CID 3205502

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

N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205502) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

• Compound Name: N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
• PubChem CID: 3205502
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
• SMILES: Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2cccc(C)c2)cc1
• InChI: InChI=1S/C27H32N4O3S/c1-18-9-11-20(12-10-18)24(25(34)30-27(3,4)5)31(21-8-6-7-19(2)17-21)23(33)14-13-22(32)29-26-28-15-16-35-26/h6-12,15-17,24H,13-14H2,1-5H3,(H,30,34)(H,28,29,32)
• InChIKey: ANKZGYMHOZWAMT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?

The IUPAC name of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205502) is N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?

The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2cccc(C)c2)cc1.

What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?

The InChIKey is ANKZGYMHOZWAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-18-9-11-20(12-10-18)24(25(34)30-27(3,4)5)31(21-8-6-7-19(2)17-21)23(33)14-13-22(32)29-26-28-15-16-35-26/h6-12,15-17,24H,13-14H2,1-5H3,(H,30,34)(H,28,29,32).

What are the key properties of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?

N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 492.65 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).