5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine

C45H53FN12O9S2 — CID 164950275

About 5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine

5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 164950275) has the molecular formula C45H53FN12O9S2 and a molecular weight of 990.13 g/mol. Its IUPAC name is 5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 164950275
• Molecular Formula: C45H53FN12O9S2
• Molecular Weight: 990.13 g/mol
• Exact Mass: 989.35
• IUPAC Name: 5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine
• SMILES: COc1ncc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3sc(N)nc3c2)cc1C(N)=O.COc1ncc(NC(=O)C(=O)O)cc1C(N)=O.C[C@H]1CC[C@H](c2ccc3sc(N)nc3c2)NC1.[2H]CF
• InChI: InChI=1S/C22H24N6O4S.C13H17N3S.C9H9N3O5.CH3F/c1-11-3-5-16(12-4-6-17-15(7-12)27-22(24)33-17)28(10-11)21(31)19(30)26-13-8-14(18(23)29)20(32-2)25-9-13;1-8-2-4-10(15-7-8)9-3-5-12-11(6-9)16-13(14)17-12;1-17-8-5(6(10)13)2-4(3-11-8)12-7(14)9(15)16;1-2/h4,6-9,11,16H,3,5,10H2,1-2H3,(H2,23,29)(H2,24,27)(H,26,30);3,5-6,8,10,15H,2,4,7H2,1H3,(H2,14,16);2-3H,1H3,(H2,10,13)(H,12,14)(H,15,16);1H3/t11-,16+;8-,10+;;/m10../s1/i;;;1D
• InChIKey: AKUYQPXVLDGGHM-UWBWVKENSA-N
• XLogP: 5.06
• TPSA: 336.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	990.13
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of 5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine (CID 164950275) is 5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine is COc1ncc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3sc(N)nc3c2)cc1C(N)=O.COc1ncc(NC(=O)C(=O)O)cc1C(N)=O.C[C@H]1CC[C@H](c2ccc3sc(N)nc3c2)NC1.[2H]CF.

What is the InChIKey of 5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine?

The InChIKey is AKUYQPXVLDGGHM-UWBWVKENSA-N. The full InChI is InChI=1S/C22H24N6O4S.C13H17N3S.C9H9N3O5.CH3F/c1-11-3-5-16(12-4-6-17-15(7-12)27-22(24)33-17)28(10-11)21(31)19(30)26-13-8-14(18(23)29)20(32-2)25-9-13;1-8-2-4-10(15-7-8)9-3-5-12-11(6-9)16-13(14)17-12;1-17-8-5(6(10)13)2-4(3-11-8)12-7(14)9(15)16;1-2/h4,6-9,11,16H,3,5,10H2,1-2H3,(H2,23,29)(H2,24,27)(H,26,30);3,5-6,8,10,15H,2,4,7H2,1H3,(H2,14,16);2-3H,1H3,(H2,10,13)(H,12,14)(H,15,16);1H3/t11-,16+;8-,10+;;/m10../s1/i;;;1D.

What are the key properties of 5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine?

5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 990.13 g/mol, XLogP of 5.06, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164950275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).