N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide

C31H39N3O3S — CID 46106045

About N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46106045) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46106045
• Molecular Formula: C31H39N3O3S
• Molecular Weight: 533.74 g/mol
• Exact Mass: 533.27
• IUPAC Name: N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• SMILES: CC(C)c1ccc(OCc2nc(C(=O)NC3CCCCC3NC(=O)c3ccc(C(C)(C)C)cc3)cs2)cc1
• InChI: InChI=1S/C31H39N3O3S/c1-20(2)21-12-16-24(17-13-21)37-18-28-32-27(19-38-28)30(36)34-26-9-7-6-8-25(26)33-29(35)22-10-14-23(15-11-22)31(3,4)5/h10-17,19-20,25-26H,6-9,18H2,1-5H3,(H,33,35)(H,34,36)
• InChIKey: VXEXQDVIDLHEGM-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.74
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 46106045) is N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is CC(C)c1ccc(OCc2nc(C(=O)NC3CCCCC3NC(=O)c3ccc(C(C)(C)C)cc3)cs2)cc1.

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

The InChIKey is VXEXQDVIDLHEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3S/c1-20(2)21-12-16-24(17-13-21)37-18-28-32-27(19-38-28)30(36)34-26-9-7-6-8-25(26)33-29(35)22-10-14-23(15-11-22)31(3,4)5/h10-17,19-20,25-26H,6-9,18H2,1-5H3,(H,33,35)(H,34,36).

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

N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 533.74 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46106045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).