deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine

C47H59FN10O5S2 — CID 164971639

About deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine

deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 164971639) has the molecular formula C47H59FN10O5S2 and a molecular weight of 928.19 g/mol. Its IUPAC name is deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine
• PubChem CID: 164971639
• Molecular Formula: C47H59FN10O5S2
• Molecular Weight: 928.19 g/mol
• Exact Mass: 927.42
• IUPAC Name: deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine
• SMILES: CNc1nc2cc(C3CCC(C)CN3)ccc2s1.CNc1nc2cc([C@@H]3CC[C@@H](C)CN3C(=O)C(=O)Nc3cnc(C)c(C)c3)ccc2s1.Cc1cc(NC(=O)C(=O)O)cnc1C.[2H]CF
• InChI: InChI=1S/C23H27N5O2S.C14H19N3S.C9H10N2O3.CH3F/c1-13-5-7-19(16-6-8-20-18(10-16)27-23(24-4)31-20)28(12-13)22(30)21(29)26-17-9-14(2)15(3)25-11-17;1-9-3-5-11(16-8-9)10-4-6-13-12(7-10)17-14(15-2)18-13;1-5-3-7(4-10-6(5)2)11-8(12)9(13)14;1-2/h6,8-11,13,19H,5,7,12H2,1-4H3,(H,24,27)(H,26,29);4,6-7,9,11,16H,3,5,8H2,1-2H3,(H,15,17);3-4H,1-2H3,(H,11,12)(H,13,14);1H3/t13-,19+;;;/m1.../s1/i;;;1D
• InChIKey: DEVLNBDVXRGURX-JZDCTXGGSA-N
• XLogP: 8.99
• TPSA: 203.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	928.19
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine?

The IUPAC name of deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine (CID 164971639) is deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine.

What is the SMILES notation for deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine?

The canonical SMILES for deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine is CNc1nc2cc(C3CCC(C)CN3)ccc2s1.CNc1nc2cc([C@@H]3CC[C@@H](C)CN3C(=O)C(=O)Nc3cnc(C)c(C)c3)ccc2s1.Cc1cc(NC(=O)C(=O)O)cnc1C.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine?

The InChIKey is DEVLNBDVXRGURX-JZDCTXGGSA-N. The full InChI is InChI=1S/C23H27N5O2S.C14H19N3S.C9H10N2O3.CH3F/c1-13-5-7-19(16-6-8-20-18(10-16)27-23(24-4)31-20)28(12-13)22(30)21(29)26-17-9-14(2)15(3)25-11-17;1-9-3-5-11(16-8-9)10-4-6-13-12(7-10)17-14(15-2)18-13;1-5-3-7(4-10-6(5)2)11-8(12)9(13)14;1-2/h6,8-11,13,19H,5,7,12H2,1-4H3,(H,24,27)(H,26,29);4,6-7,9,11,16H,3,5,8H2,1-2H3,(H,15,17);3-4H,1-2H3,(H,11,12)(H,13,14);1H3/t13-,19+;;;/m1.../s1/i;;;1D.

What are the key properties of deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine?

deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine has a molecular weight of 928.19 g/mol, XLogP of 8.99, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5,6-dimethyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[2-(methylamino)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164971639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).