4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C25H32N6O4S — CID 3189049

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

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189049) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189049
• Molecular Formula: C25H32N6O4S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.22
• IUPAC Name: 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc(N(C)C)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
• InChI: InChI=1S/C25H32N6O4S/c1-6-25(2,3)28-23(33)20(15-9-11-16(12-10-15)30(4)5)31(14-17-8-7-13-35-17)24(34)21-18(26)19(22(27)32)29-36-21/h7-13,20H,6,14,26H2,1-5H3,(H2,27,32)(H,28,33)
• InChIKey: FFBSLIWFNHMLOB-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 147.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	3.17
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-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3189049) is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is CCC(C)(C)NC(=O)C(c1ccc(N(C)C)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N.

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

The InChIKey is FFBSLIWFNHMLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-6-25(2,3)28-23(33)20(15-9-11-16(12-10-15)30(4)5)31(14-17-8-7-13-35-17)24(34)21-18(26)19(22(27)32)29-36-21/h7-13,20H,6,14,26H2,1-5H3,(H2,27,32)(H,28,33).

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

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 512.64 g/mol, XLogP of 3.17, 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-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).