3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide

C26H30FN5O2S — CID 87975887

About 3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide

3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 87975887) has the molecular formula C26H30FN5O2S and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 87975887
• Molecular Formula: C26H30FN5O2S
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.21
• IUPAC Name: 3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide
• SMILES: O=C(NCCCN1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(C(=O)Nc2nccs2)c1
• InChI: InChI=1S/C26H30FN5O2S/c27-22-9-7-19(8-10-22)16-20-4-2-13-32(18-20)14-3-11-28-25(34)30-23-6-1-5-21(17-23)24(33)31-26-29-12-15-35-26/h1,5-10,12,15,17,20H,2-4,11,13-14,16,18H2,(H2,28,30,34)(H,29,31,33)/t20-/m0/s1
• InChIKey: KACRNQQNWGKXDK-FQEVSTJZSA-N
• XLogP: 5.00
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide (CID 87975887) is 3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide is O=C(NCCCN1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(C(=O)Nc2nccs2)c1.

What is the InChIKey of 3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is KACRNQQNWGKXDK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30FN5O2S/c27-22-9-7-19(8-10-22)16-20-4-2-13-32(18-20)14-3-11-28-25(34)30-23-6-1-5-21(17-23)24(33)31-26-29-12-15-35-26/h1,5-10,12,15,17,20H,2-4,11,13-14,16,18H2,(H2,28,30,34)(H,29,31,33)/t20-/m0/s1.

What are the key properties of 3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide?

3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 495.62 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propylcarbamoylamino]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 87975887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).