4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide

C28H35N5O4S — CID 3188920

About 4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3188920) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is 4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3188920
• Molecular Formula: C28H35N5O4S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.24
• IUPAC Name: 4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(CCc1ccccc1C)C(=O)c1snc(C(N)=O)c1N
• InChI: InChI=1S/C28H35N5O4S/c1-6-28(3,4)31-26(35)23(19-11-13-20(37-5)14-12-19)33(16-15-18-10-8-7-9-17(18)2)27(36)24-21(29)22(25(30)34)32-38-24/h7-14,23H,6,15-16,29H2,1-5H3,(H2,30,34)(H,31,35)
• InChIKey: ROHGYLRSHAIERZ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3188920) is 4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide is CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(CCc1ccccc1C)C(=O)c1snc(C(N)=O)c1N.

What is the InChIKey of 4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is ROHGYLRSHAIERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-6-28(3,4)31-26(35)23(19-11-13-20(37-5)14-12-19)33(16-15-18-10-8-7-9-17(18)2)27(36)24-21(29)22(25(30)34)32-38-24/h7-14,23H,6,15-16,29H2,1-5H3,(H2,30,34)(H,31,35).

What are the key properties of 4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 537.69 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3188920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).