2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

C25H23ClFN3O2S — CID 24815097

About 2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (PubChem CID 24815097) has the molecular formula C25H23ClFN3O2S and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
• PubChem CID: 24815097
• Molecular Formula: C25H23ClFN3O2S
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.12
• IUPAC Name: 2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
• SMILES: Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2ccc(F)cc2Cl)c1
• InChI: InChI=1S/C25H23ClFN3O2S/c1-13-4-3-5-15(8-13)23-22(29-14(2)33-23)25(32)30-12-16-9-19(16)21(30)11-28-24(31)18-7-6-17(27)10-20(18)26/h3-8,10,16,19,21H,9,11-12H2,1-2H3,(H,28,31)/t16-,19-,21-/m1/s1
• InChIKey: ISHHSTAPRSERNY-OZOXKJRCSA-N
• XLogP: 5.11
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?

The IUPAC name of 2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (CID 24815097) is 2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.

What is the SMILES notation for 2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?

The canonical SMILES for 2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2ccc(F)cc2Cl)c1.

What is the InChIKey of 2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?

The InChIKey is ISHHSTAPRSERNY-OZOXKJRCSA-N. The full InChI is InChI=1S/C25H23ClFN3O2S/c1-13-4-3-5-15(8-13)23-22(29-14(2)33-23)25(32)30-12-16-9-19(16)21(30)11-28-24(31)18-7-6-17(27)10-20(18)26/h3-8,10,16,19,21H,9,11-12H2,1-2H3,(H,28,31)/t16-,19-,21-/m1/s1.

What are the key properties of 2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?

2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide has a molecular weight of 484.00 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is sourced from PubChem (CID 24815097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).