2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide

C33H34FN3O2S — CID 142982617

About 2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide

2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 142982617) has the molecular formula C33H34FN3O2S and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 142982617
• Molecular Formula: C33H34FN3O2S
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.24
• IUPAC Name: 2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cccc(CNC(=O)c2csc(C3CCN(C(=O)c4ccccc4-c4ccc(C(C)(C)F)cc4)CC3)n2)c1
• InChI: InChI=1S/C33H34FN3O2S/c1-22-7-6-8-23(19-22)20-35-30(38)29-21-40-31(36-29)25-15-17-37(18-16-25)32(39)28-10-5-4-9-27(28)24-11-13-26(14-12-24)33(2,3)34/h4-14,19,21,25H,15-18,20H2,1-3H3,(H,35,38)
• InChIKey: IWIDYFNITZOYGD-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 142982617) is 2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide is Cc1cccc(CNC(=O)c2csc(C3CCN(C(=O)c4ccccc4-c4ccc(C(C)(C)F)cc4)CC3)n2)c1.

What is the InChIKey of 2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is IWIDYFNITZOYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O2S/c1-22-7-6-8-23(19-22)20-35-30(38)29-21-40-31(36-29)25-15-17-37(18-16-25)32(39)28-10-5-4-9-27(28)24-11-13-26(14-12-24)33(2,3)34/h4-14,19,21,25H,15-18,20H2,1-3H3,(H,35,38).

What are the key properties of 2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?

2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 555.72 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142982617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).