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

C28H29N7O3S — CID 3185582

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

4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185582) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185582
• Molecular Formula: C28H29N7O3S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.21
• IUPAC Name: 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CN(C)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1
• InChI: InChI=1S/C28H29N7O3S/c1-34(2)21-12-10-20(11-13-21)24(27(37)32-16-18-7-4-3-5-8-18)35(17-19-9-6-14-31-15-19)28(38)25-22(29)23(26(30)36)33-39-25/h3-15,24H,16-17,29H2,1-2H3,(H2,30,36)(H,32,37)
• InChIKey: VONZUDNFGGOZDQ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 147.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185582) is 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is CN(C)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1.

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

The InChIKey is VONZUDNFGGOZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-34(2)21-12-10-20(11-13-21)24(27(37)32-16-18-7-4-3-5-8-18)35(17-19-9-6-14-31-15-19)28(38)25-22(29)23(26(30)36)33-39-25/h3-15,24H,16-17,29H2,1-2H3,(H2,30,36)(H,32,37).

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

4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 543.65 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).