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

C28H34N6O3S — CID 3185317

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

4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185317) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185317
• Molecular Formula: C28H34N6O3S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.24
• IUPAC Name: 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C28H34N6O3S/c1-17-9-13-21(14-10-17)34(28(37)25-22(29)23(26(30)35)32-38-25)24(18-11-15-20(16-12-18)33(2)3)27(36)31-19-7-5-4-6-8-19/h9-16,19,24H,4-8,29H2,1-3H3,(H2,30,35)(H,31,36)
• InChIKey: RXXOCEOPGDOMNV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 134.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185317) is 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc(N(C)C)cc2)cc1.

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

The InChIKey is RXXOCEOPGDOMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-17-9-13-21(14-10-17)34(28(37)25-22(29)23(26(30)35)32-38-25)24(18-11-15-20(16-12-18)33(2)3)27(36)31-19-7-5-4-6-8-19/h9-16,19,24H,4-8,29H2,1-3H3,(H2,30,35)(H,31,36).

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

4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 534.69 g/mol, XLogP of 4.04, 8 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-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).