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

C29H36N6O3S — CID 3185525

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

4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185525) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185525
• Molecular Formula: C29H36N6O3S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.26
• IUPAC Name: 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C29H36N6O3S/c1-17-14-18(2)16-22(15-17)35(29(38)26-23(30)24(27(31)36)33-39-26)25(19-10-12-21(13-11-19)34(3)4)28(37)32-20-8-6-5-7-9-20/h10-16,20,25H,5-9,30H2,1-4H3,(H2,31,36)(H,32,37)
• InChIKey: JVFXNNOEUXOPAM-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 134.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	4.34
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-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185525) is 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc(N(C)C)cc2)c1.

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

The InChIKey is JVFXNNOEUXOPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-17-14-18(2)16-22(15-17)35(29(38)26-23(30)24(27(31)36)33-39-26)25(19-10-12-21(13-11-19)34(3)4)28(37)32-20-8-6-5-7-9-20/h10-16,20,25H,5-9,30H2,1-4H3,(H2,31,36)(H,32,37).

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

4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 548.71 g/mol, XLogP of 4.34, 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-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).