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

C30H37N3O3S — CID 46106317

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

2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 46106317) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46106317
• Molecular Formula: C30H37N3O3S
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(C(C)C)c(OCc2nc(C(=O)NC3CCC(NC(=O)CCc4ccccc4)CC3)cs2)c1
• InChI: InChI=1S/C30H37N3O3S/c1-20(2)25-15-9-21(3)17-27(25)36-18-29-33-26(19-37-29)30(35)32-24-13-11-23(12-14-24)31-28(34)16-10-22-7-5-4-6-8-22/h4-9,15,17,19-20,23-24H,10-14,16,18H2,1-3H3,(H,31,34)(H,32,35)
• InChIKey: DLBKAXYNPOXJHF-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide (CID 46106317) is 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide is Cc1ccc(C(C)C)c(OCc2nc(C(=O)NC3CCC(NC(=O)CCc4ccccc4)CC3)cs2)c1.

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

The InChIKey is DLBKAXYNPOXJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-20(2)25-15-9-21(3)17-27(25)36-18-29-33-26(19-37-29)30(35)32-24-13-11-23(12-14-24)31-28(34)16-10-22-7-5-4-6-8-22/h4-9,15,17,19-20,23-24H,10-14,16,18H2,1-3H3,(H,31,34)(H,32,35).

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

2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 519.71 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46106317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).