2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide

C112H131Br3ClN25O13S — CID 91051171

About 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide

2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide (PubChem CID 91051171) has the molecular formula C112H131Br3ClN25O13S and a molecular weight of 2342.67 g/mol. Its IUPAC name is 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
• PubChem CID: 91051171
• Molecular Formula: C112H131Br3ClN25O13S
• Molecular Weight: 2342.67 g/mol
• Exact Mass: 2337.73
• IUPAC Name: 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3ccccc3)cc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1Cl)c1nnc2ccc(Br)cn12.CCCCNC(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12.COc1cc(Br)cn2c([C@@H](COCc3ccccc3)NC(=O)C(C)(C)C)nnc12.Cc1ccc2nnc([C@@H](Cc3nc4ccccc4s3)NC(=O)C(C)(C)N)n2c1
• InChI: InChI=1S/C27H29BrN4O3.C25H34N6O4.C21H25BrN4O3.C20H22N6OS.C19H21BrClN5O2/c1-27(2,3)26(33)29-22(18-34-16-19-10-6-4-7-11-19)24-30-31-25-23(14-21(28)15-32(24)25)35-17-20-12-8-5-9-13-20;1-4-5-14-27-24(33)35-16-19-12-9-13-21-29-30-22(31(19)21)20(28-23(32)25(2,3)26)17-34-15-18-10-7-6-8-11-18;1-21(2,3)20(27)23-16(13-29-12-14-8-6-5-7-9-14)18-24-25-19-17(28-4)10-15(22)11-26(18)19;1-12-8-9-16-24-25-18(26(16)11-12)14(23-19(27)20(2,3)21)10-17-22-13-6-4-5-7-15(13)28-17;1-19(2,22)18(27)23-15(11-28-10-12-5-3-4-6-14(12)21)17-25-24-16-8-7-13(20)9-26(16)17/h4-15,22H,16-18H2,1-3H3,(H,29,33);6-13,20H,4-5,14-17,26H2,1-3H3,(H,27,33)(H,28,32);5-11,16H,12-13H2,1-4H3,(H,23,27);4-9,11,14H,10,21H2,1-3H3,(H,23,27);3-9,15H,10-11,22H2,1-2H3,(H,23,27)/t22-;20-;16-;14-;15-/m11111/s1
• InChIKey: CGZLYVHFYNLTCO-NCBYNULASA-N
• XLogP: 18.32
• TPSA: 481.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 40
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2342.67
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?

The IUPAC name of 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide (CID 91051171) is 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide.

What is the SMILES notation for 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?

The canonical SMILES for 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3ccccc3)cc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1Cl)c1nnc2ccc(Br)cn12.CCCCNC(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12.COc1cc(Br)cn2c([C@@H](COCc3ccccc3)NC(=O)C(C)(C)C)nnc12.Cc1ccc2nnc([C@@H](Cc3nc4ccccc4s3)NC(=O)C(C)(C)N)n2c1.

What is the InChIKey of 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?

The InChIKey is CGZLYVHFYNLTCO-NCBYNULASA-N. The full InChI is InChI=1S/C27H29BrN4O3.C25H34N6O4.C21H25BrN4O3.C20H22N6OS.C19H21BrClN5O2/c1-27(2,3)26(33)29-22(18-34-16-19-10-6-4-7-11-19)24-30-31-25-23(14-21(28)15-32(24)25)35-17-20-12-8-5-9-13-20;1-4-5-14-27-24(33)35-16-19-12-9-13-21-29-30-22(31(19)21)20(28-23(32)25(2,3)26)17-34-15-18-10-7-6-8-11-18;1-21(2,3)20(27)23-16(13-29-12-14-8-6-5-7-9-14)18-24-25-19-17(28-4)10-15(22)11-26(18)19;1-12-8-9-16-24-25-18(26(16)11-12)14(23-19(27)20(2,3)21)10-17-22-13-6-4-5-7-15(13)28-17;1-19(2,22)18(27)23-15(11-28-10-12-5-3-4-6-14(12)21)17-25-24-16-8-7-13(20)9-26(16)17/h4-15,22H,16-18H2,1-3H3,(H,29,33);6-13,20H,4-5,14-17,26H2,1-3H3,(H,27,33)(H,28,32);5-11,16H,12-13H2,1-4H3,(H,23,27);4-9,11,14H,10,21H2,1-3H3,(H,23,27);3-9,15H,10-11,22H2,1-2H3,(H,23,27)/t22-;20-;16-;14-;15-/m11111/s1.

What are the key properties of 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?

2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide has a molecular weight of 2342.67 g/mol, XLogP of 18.32, 40 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-chlorophenyl)methoxy]ethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-butylcarbamate;N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide;N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 91051171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).