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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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

C₁₁₄H₁₃₇Br₂N₂₅O₁₃S — CID 157400013

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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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 157400013) has the molecular formula C₁₁₄H₁₃₇Br₂N₂₅O₁₃S and a molecular weight of 2257.39 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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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: 157400013
• Molecular Formula: C₁₁₄H₁₃₇Br₂N₂₅O₁₃S
• Molecular Weight: 2257.39 g/mol
• Exact Mass: 2253.89
• 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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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.CCCCCNC(=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](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1.Cc1ccc2nnc([C@@H](Cc3nc4ccccc4s3)NC(=O)C(C)(C)N)n2c1
• InChI: InChI=1S/C27H29BrN4O3.C26H36N6O4.C21H25BrN4O3.C20H22N6OS.C20H25N5O2/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;1-4-5-9-15-28-25(34)36-17-20-13-10-14-22-30-31-23(32(20)22)21(29-24(33)26(2,3)27)18-35-16-19-11-7-6-8-12-19;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;1-14-9-10-17-23-24-18(25(17)11-14)16(22-19(26)20(2,3)21)13-27-12-15-7-5-4-6-8-15/h4-15,22H,16-18H2,1-3H3,(H,29,33);6-8,10-14,21H,4-5,9,15-18,27H2,1-3H3,(H,28,34)(H,29,33);5-11,16H,12-13H2,1-4H3,(H,23,27);4-9,11,14H,10,21H2,1-3H3,(H,23,27);4-11,16H,12-13,21H2,1-3H3,(H,22,26)/t22-;21-;16-;14-;16-/m11111/s1
• InChIKey: BNAQVDWYTQWZBV-ZOLVYPQUSA-N
• XLogP: 17.60
• TPSA: 481.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 41
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2257.39
LogP ≤ 5	17.60
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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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 157400013) 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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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.CCCCCNC(=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](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1.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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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 BNAQVDWYTQWZBV-ZOLVYPQUSA-N. The full InChI is InChI=1S/C27H29BrN4O3.C26H36N6O4.C21H25BrN4O3.C20H22N6OS.C20H25N5O2/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;1-4-5-9-15-28-25(34)36-17-20-13-10-14-22-30-31-23(32(20)22)21(29-24(33)26(2,3)27)18-35-16-19-11-7-6-8-12-19;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;1-14-9-10-17-23-24-18(25(17)11-14)16(22-19(26)20(2,3)21)13-27-12-15-7-5-4-6-8-15/h4-15,22H,16-18H2,1-3H3,(H,29,33);6-8,10-14,21H,4-5,9,15-18,27H2,1-3H3,(H,28,34)(H,29,33);5-11,16H,12-13H2,1-4H3,(H,23,27);4-9,11,14H,10,21H2,1-3H3,(H,23,27);4-11,16H,12-13,21H2,1-3H3,(H,22,26)/t22-;21-;16-;14-;16-/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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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 2257.39 g/mol, XLogP of 17.60, 41 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-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-pentylcarbamate;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 157400013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157400013 — identifiers, structure, computed properties (public domain)

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