2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane

C₁₁₃H₁₄₄Br₃Cl₂N₂₇O₁₄S — CID 159813126

About 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane

2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane (PubChem CID 159813126) has the molecular formula C₁₁₃H₁₄₄Br₃Cl₂N₂₇O₁₄S and a molecular weight of 2447.25 g/mol. Its IUPAC name is 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane
• PubChem CID: 159813126
• Molecular Formula: C₁₁₃H₁₄₄Br₃Cl₂N₂₇O₁₄S
• Molecular Weight: 2447.25 g/mol
• Exact Mass: 2441.80
• IUPAC Name: 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane
• SMILES: C.C.C.C.C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3ccccc3)cc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)NCCCO)n12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1Cl)c1nnc2ccc(Br)cn12.CC(C)(N)C(=O)N[C@H](Cc1nc2ccccc2s1)c1nnc2ccc(Cl)cn12.COc1cc(Br)cn2c([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)nnc12
• InChI: InChI=1S/C26H28BrN5O3.C24H32N6O5.C20H24BrN5O3.C19H21BrClN5O2.C19H19ClN6OS.5CH4/c1-26(2,28)25(33)29-21(17-34-15-18-9-5-3-6-10-18)23-30-31-24-22(13-20(27)14-32(23)24)35-16-19-11-7-4-8-12-19;1-24(2,25)22(32)27-19(16-34-14-17-8-4-3-5-9-17)21-29-28-20-11-6-10-18(30(20)21)15-35-23(33)26-12-7-13-31;1-20(2,22)19(27)23-15(12-29-11-13-7-5-4-6-8-13)17-24-25-18-16(28-3)9-14(21)10-26(17)18;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;1-19(2,21)18(27)23-13(9-16-22-12-5-3-4-6-14(12)28-16)17-25-24-15-8-7-11(20)10-26(15)17;;;;;/h3-14,21H,15-17,28H2,1-2H3,(H,29,33);3-6,8-11,19,31H,7,12-16,25H2,1-2H3,(H,26,33)(H,27,32);4-10,15H,11-12,22H2,1-3H3,(H,23,27);3-9,15H,10-11,22H2,1-2H3,(H,23,27);3-8,10,13H,9,21H2,1-2H3,(H,23,27);5*1H4/t21-;19-;2*15-;13-;;;;;/m11111...../s1
• InChIKey: NLGZWLDDFZPRLD-DMOVUYLJSA-N
• XLogP: 17.81
• TPSA: 553.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 42
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2447.25
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

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-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane?

The IUPAC name of 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane (CID 159813126) is 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane.

What is the SMILES notation for 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane?

The canonical SMILES for 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane is C.C.C.C.C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3ccccc3)cc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)NCCCO)n12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1Cl)c1nnc2ccc(Br)cn12.CC(C)(N)C(=O)N[C@H](Cc1nc2ccccc2s1)c1nnc2ccc(Cl)cn12.COc1cc(Br)cn2c([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)nnc12.

What is the InChIKey of 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane?

The InChIKey is NLGZWLDDFZPRLD-DMOVUYLJSA-N. The full InChI is InChI=1S/C26H28BrN5O3.C24H32N6O5.C20H24BrN5O3.C19H21BrClN5O2.C19H19ClN6OS.5CH4/c1-26(2,28)25(33)29-21(17-34-15-18-9-5-3-6-10-18)23-30-31-24-22(13-20(27)14-32(23)24)35-16-19-11-7-4-8-12-19;1-24(2,25)22(32)27-19(16-34-14-17-8-4-3-5-9-17)21-29-28-20-11-6-10-18(30(20)21)15-35-23(33)26-12-7-13-31;1-20(2,22)19(27)23-15(12-29-11-13-7-5-4-6-8-13)17-24-25-18-16(28-3)9-14(21)10-26(17)18;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;1-19(2,21)18(27)23-13(9-16-22-12-5-3-4-6-14(12)28-16)17-25-24-15-8-7-11(20)10-26(15)17;;;;;/h3-14,21H,15-17,28H2,1-2H3,(H,29,33);3-6,8-11,19,31H,7,12-16,25H2,1-2H3,(H,26,33)(H,27,32);4-10,15H,11-12,22H2,1-3H3,(H,23,27);3-9,15H,10-11,22H2,1-2H3,(H,23,27);3-8,10,13H,9,21H2,1-2H3,(H,23,27);5*1H4/t21-;19-;2*15-;13-;;;;;/m11111...../s1.

What are the key properties of 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane?

2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane has a molecular weight of 2447.25 g/mol, XLogP of 17.81, 42 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-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-(3-hydroxypropyl)carbamate;methane is sourced from PubChem (CID 159813126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159813126 — identifiers, structure, computed properties (public domain)

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