2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide

C31H30FN3O3S — CID 59210058

About 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide

2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59210058) has the molecular formula C31H30FN3O3S and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 59210058
• Molecular Formula: C31H30FN3O3S
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.20
• IUPAC Name: 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(-c2ccccc2)c(NC(=O)c2csc(C3CCN(C(=O)CCc4cccc(F)c4)CC3)n2)c1
• InChI: InChI=1S/C31H30FN3O3S/c1-38-25-11-12-26(22-7-3-2-4-8-22)27(19-25)33-30(37)28-20-39-31(34-28)23-14-16-35(17-15-23)29(36)13-10-21-6-5-9-24(32)18-21/h2-9,11-12,18-20,23H,10,13-17H2,1H3,(H,33,37)
• InChIKey: MHTBFXBXXAVEKM-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide (CID 59210058) is 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(-c2ccccc2)c(NC(=O)c2csc(C3CCN(C(=O)CCc4cccc(F)c4)CC3)n2)c1.

What is the InChIKey of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is MHTBFXBXXAVEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O3S/c1-38-25-11-12-26(22-7-3-2-4-8-22)27(19-25)33-30(37)28-20-39-31(34-28)23-14-16-35(17-15-23)29(36)13-10-21-6-5-9-24(32)18-21/h2-9,11-12,18-20,23H,10,13-17H2,1H3,(H,33,37).

What are the key properties of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?

2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59210058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).