4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide

C31H38N6O4S — CID 3182416

About 4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3182416) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3182416
• Molecular Formula: C31H38N6O4S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.27
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(C)c(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)C(C(=O)NCC2CCCO2)c2ccncc2)c1
• InChI: InChI=1S/C31H38N6O4S/c1-19-10-11-20(2)24(17-19)37(27(21-12-14-33-15-13-21)30(39)34-18-23-9-6-16-41-23)31(40)28-25(32)26(36-42-28)29(38)35-22-7-4-3-5-8-22/h10-15,17,22-23,27H,3-9,16,18,32H2,1-2H3,(H,34,39)(H,35,38)
• InChIKey: DPXQQMNYFFJWFJ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 139.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3182416) is 4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C)c(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)C(C(=O)NCC2CCCO2)c2ccncc2)c1.

What is the InChIKey of 4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is DPXQQMNYFFJWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4S/c1-19-10-11-20(2)24(17-19)37(27(21-12-14-33-15-13-21)30(39)34-18-23-9-6-16-41-23)31(40)28-25(32)26(36-42-28)29(38)35-22-7-4-3-5-8-22/h10-15,17,22-23,27H,3-9,16,18,32H2,1-2H3,(H,34,39)(H,35,38).

What are the key properties of 4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 590.75 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3182416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).