N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide

C33H31FN4O3S — CID 25255137

About N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide

N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide (PubChem CID 25255137) has the molecular formula C33H31FN4O3S and a molecular weight of 582.70 g/mol. Its IUPAC name is N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide
• PubChem CID: 25255137
• Molecular Formula: C33H31FN4O3S
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.21
• IUPAC Name: N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide
• SMILES: COc1ccc(-c2nc(C(=O)N3CCCC[C@H]3CNC(=O)c3cn(C)c4ccccc34)c(-c3ccccc3F)s2)cc1
• InChI: InChI=1S/C33H31FN4O3S/c1-37-20-26(24-10-4-6-13-28(24)37)31(39)35-19-22-9-7-8-18-38(22)33(40)29-30(25-11-3-5-12-27(25)34)42-32(36-29)21-14-16-23(41-2)17-15-21/h3-6,10-17,20,22H,7-9,18-19H2,1-2H3,(H,35,39)/t22-/m0/s1
• InChIKey: SEDAQRJMXBDXOX-QFIPXVFZSA-N
• XLogP: 6.54
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide?

The IUPAC name of N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide (CID 25255137) is N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide.

What is the SMILES notation for N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide?

The canonical SMILES for N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide is COc1ccc(-c2nc(C(=O)N3CCCC[C@H]3CNC(=O)c3cn(C)c4ccccc34)c(-c3ccccc3F)s2)cc1.

What is the InChIKey of N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide?

The InChIKey is SEDAQRJMXBDXOX-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H31FN4O3S/c1-37-20-26(24-10-4-6-13-28(24)37)31(39)35-19-22-9-7-8-18-38(22)33(40)29-30(25-11-3-5-12-27(25)34)42-32(36-29)21-14-16-23(41-2)17-15-21/h3-6,10-17,20,22H,7-9,18-19H2,1-2H3,(H,35,39)/t22-/m0/s1.

What are the key properties of N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide?

N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide has a molecular weight of 582.70 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide is sourced from PubChem (CID 25255137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).