N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C26H30FN3O2S3 — CID 142982926

About N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 142982926) has the molecular formula C26H30FN3O2S3 and a molecular weight of 531.74 g/mol. Its IUPAC name is N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 142982926
• Molecular Formula: C26H30FN3O2S3
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.15
• IUPAC Name: N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CSSC(C)(C)CN1CCC(c2nc(C(=O)Nc3ccc(F)cc3-c3ccc(O)cc3)cs2)CC1
• InChI: InChI=1S/C26H30FN3O2S3/c1-26(2,35-33-3)16-30-12-10-18(11-13-30)25-29-23(15-34-25)24(32)28-22-9-6-19(27)14-21(22)17-4-7-20(31)8-5-17/h4-9,14-15,18,31H,10-13,16H2,1-3H3,(H,28,32)
• InChIKey: MIQXYXURAJDAMZ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 142982926) is N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is CSSC(C)(C)CN1CCC(c2nc(C(=O)Nc3ccc(F)cc3-c3ccc(O)cc3)cs2)CC1.

What is the InChIKey of N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is MIQXYXURAJDAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2S3/c1-26(2,35-33-3)16-30-12-10-18(11-13-30)25-29-23(15-34-25)24(32)28-22-9-6-19(27)14-21(22)17-4-7-20(31)8-5-17/h4-9,14-15,18,31H,10-13,16H2,1-3H3,(H,28,32).

What are the key properties of N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 531.74 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142982926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).