N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide

C27H34N4O5S — CID 3216235

About N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide

N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide (PubChem CID 3216235) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide.

Molecular Properties

• Compound Name: N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
• PubChem CID: 3216235
• Molecular Formula: C27H34N4O5S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.22
• IUPAC Name: N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1cc(C)on1
• InChI: InChI=1S/C27H34N4O5S/c1-6-27(3,4)29-26(34)25(19-9-11-20(35-5)12-10-19)31(17-21-8-7-15-37-21)24(33)14-13-23(32)28-22-16-18(2)36-30-22/h7-12,15-16,25H,6,13-14,17H2,1-5H3,(H,29,34)(H,28,30,32)
• InChIKey: JBNBHQYADHGUKV-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?

The IUPAC name of N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide (CID 3216235) is N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide.

What is the SMILES notation for N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?

The canonical SMILES for N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide is CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1cc(C)on1.

What is the InChIKey of N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?

The InChIKey is JBNBHQYADHGUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-6-27(3,4)29-26(34)25(19-9-11-20(35-5)12-10-19)31(17-21-8-7-15-37-21)24(33)14-13-23(32)28-22-16-18(2)36-30-22/h7-12,15-16,25H,6,13-14,17H2,1-5H3,(H,29,34)(H,28,30,32).

What are the key properties of N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?

N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide has a molecular weight of 526.66 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide is sourced from PubChem (CID 3216235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).