2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide

C28H33N3O3S — CID 46105977

About 2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide

2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 46105977) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46105977
• Molecular Formula: C28H33N3O3S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cc(C)cc(OCc2nc(C(=O)NC3CCC(NC(=O)CCc4ccccc4)CC3)cs2)c1
• InChI: InChI=1S/C28H33N3O3S/c1-19-14-20(2)16-24(15-19)34-17-27-31-25(18-35-27)28(33)30-23-11-9-22(10-12-23)29-26(32)13-8-21-6-4-3-5-7-21/h3-7,14-16,18,22-23H,8-13,17H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: POBPSNZSGRRRME-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide (CID 46105977) is 2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(OCc2nc(C(=O)NC3CCC(NC(=O)CCc4ccccc4)CC3)cs2)c1.

What is the InChIKey of 2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?

The InChIKey is POBPSNZSGRRRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-19-14-20(2)16-24(15-19)34-17-27-31-25(18-35-27)28(33)30-23-11-9-22(10-12-23)29-26(32)13-8-21-6-4-3-5-7-21/h3-7,14-16,18,22-23H,8-13,17H2,1-2H3,(H,29,32)(H,30,33).

What are the key properties of 2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?

2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46105977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).