N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide

C23H20BrClN4O2S — CID 87456511

About N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide

N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide (PubChem CID 87456511) has the molecular formula C23H20BrClN4O2S and a molecular weight of 531.86 g/mol. Its IUPAC name is N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide.

Molecular Properties

• Compound Name: N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide
• PubChem CID: 87456511
• Molecular Formula: C23H20BrClN4O2S
• Molecular Weight: 531.86 g/mol
• Exact Mass: 530.02
• IUPAC Name: N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide
• SMILES: Nc1nc(C(=O)N2C[C@H]3CC3[C@H]2CNC(=O)c2cccc(Br)c2)c(-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C23H20BrClN4O2S/c24-15-5-1-4-13(7-15)21(30)27-10-18-17-9-14(17)11-29(18)22(31)19-20(32-23(26)28-19)12-3-2-6-16(25)8-12/h1-8,14,17-18H,9-11H2,(H2,26,28)(H,27,30)/t14-,17?,18-/m1/s1
• InChIKey: XUDZDCMPEMYARA-FHKHCFAMSA-N
• XLogP: 4.70
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.86
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide?

The IUPAC name of N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide (CID 87456511) is N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide.

What is the SMILES notation for N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide?

The canonical SMILES for N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide is Nc1nc(C(=O)N2C[C@H]3CC3[C@H]2CNC(=O)c2cccc(Br)c2)c(-c2cccc(Cl)c2)s1.

What is the InChIKey of N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide?

The InChIKey is XUDZDCMPEMYARA-FHKHCFAMSA-N. The full InChI is InChI=1S/C23H20BrClN4O2S/c24-15-5-1-4-13(7-15)21(30)27-10-18-17-9-14(17)11-29(18)22(31)19-20(32-23(26)28-19)12-3-2-6-16(25)8-12/h1-8,14,17-18H,9-11H2,(H2,26,28)(H,27,30)/t14-,17?,18-/m1/s1.

What are the key properties of N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide?

N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide has a molecular weight of 531.86 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-bromobenzamide is sourced from PubChem (CID 87456511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).