4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C30H32N6O3S — CID 3185568

About 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185568) has the molecular formula C30H32N6O3S and a molecular weight of 556.69 g/mol. Its IUPAC name is 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185568
• Molecular Formula: C30H32N6O3S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.23
• IUPAC Name: 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C30H32N6O3S/c1-4-19-10-14-23(15-11-19)36(30(39)27-24(31)25(28(32)37)34-40-27)26(21-12-16-22(17-13-21)35(2)3)29(38)33-18-20-8-6-5-7-9-20/h5-17,26H,4,18,31H2,1-3H3,(H2,32,37)(H,33,38)
• InChIKey: XZMUQXUYDYATGM-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 134.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185568) is 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide is CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is XZMUQXUYDYATGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3S/c1-4-19-10-14-23(15-11-19)36(30(39)27-24(31)25(28(32)37)34-40-27)26(21-12-16-22(17-13-21)35(2)3)29(38)33-18-20-8-6-5-7-9-20/h5-17,26H,4,18,31H2,1-3H3,(H2,32,37)(H,33,38).

What are the key properties of 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 556.69 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).