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

C26H32N6O3S2 — CID 3185536

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

4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185536) has the molecular formula C26H32N6O3S2 and a molecular weight of 540.72 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185536
• Molecular Formula: C26H32N6O3S2
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.20
• IUPAC Name: 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CN(C)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1
• InChI: InChI=1S/C26H32N6O3S2/c1-31(2)18-12-10-16(11-13-18)22(25(34)29-17-7-4-3-5-8-17)32(15-19-9-6-14-36-19)26(35)23-20(27)21(24(28)33)30-37-23/h6,9-14,17,22H,3-5,7-8,15,27H2,1-2H3,(H2,28,33)(H,29,34)
• InChIKey: FHMDEDNVORXPPI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 134.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	3.78
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-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185536) is 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is CN(C)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1.

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

The InChIKey is FHMDEDNVORXPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S2/c1-31(2)18-12-10-16(11-13-18)22(25(34)29-17-7-4-3-5-8-17)32(15-19-9-6-14-36-19)26(35)23-20(27)21(24(28)33)30-37-23/h6,9-14,17,22H,3-5,7-8,15,27H2,1-2H3,(H2,28,33)(H,29,34).

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

4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 540.72 g/mol, XLogP of 3.78, 9 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-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).