3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane

C62H86FN11O9S2 — CID 164961280

About 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane

3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane (PubChem CID 164961280) has the molecular formula C62H86FN11O9S2 and a molecular weight of 1213.58 g/mol. Its IUPAC name is 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane.

Molecular Properties

• Compound Name: 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane
• PubChem CID: 164961280
• Molecular Formula: C62H86FN11O9S2
• Molecular Weight: 1213.58 g/mol
• Exact Mass: 1212.61
• IUPAC Name: 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane
• SMILES: C.C.CCN1CCC(c2nc3cc([C@H]4CC[C@H](C)CN4)ccc3s2)CC1.CCN1CCC(c2nc3cc([C@H]4CC[C@H](C)CN4C(=O)C(=O)Nc4cnc(OC)c(C(N)=O)c4)ccc3s2)CC1.COc1ncc(CC(=O)C(=O)O)cc1C(N)=O.[2H]CF
• InChI: InChI=1S/C29H36N6O4S.C20H29N3S.C10H10N2O5.CH3F.2CH4/c1-4-34-11-9-18(10-12-34)28-33-22-13-19(6-8-24(22)40-28)23-7-5-17(2)16-35(23)29(38)26(37)32-20-14-21(25(30)36)27(39-3)31-15-20;1-3-23-10-8-15(9-11-23)20-22-18-12-16(5-7-19(18)24-20)17-6-4-14(2)13-21-17;1-17-9-6(8(11)14)2-5(4-12-9)3-7(13)10(15)16;1-2;;/h6,8,13-15,17-18,23H,4-5,7,9-12,16H2,1-3H3,(H2,30,36)(H,32,37);5,7,12,14-15,17,21H,3-4,6,8-11,13H2,1-2H3;2,4H,3H2,1H3,(H2,11,14)(H,15,16);1H3;2*1H4/t17-,23+;14-,17+;;;;/m00..../s1/i;;;1D
• InChIKey: BWLLELMXVWCQPF-GEJYBTPYSA-N
• XLogP: 9.74
• TPSA: 278.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.58
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	5
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 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane?

The IUPAC name of 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane (CID 164961280) is 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane.

What is the SMILES notation for 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane?

The canonical SMILES for 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane is C.C.CCN1CCC(c2nc3cc([C@H]4CC[C@H](C)CN4)ccc3s2)CC1.CCN1CCC(c2nc3cc([C@H]4CC[C@H](C)CN4C(=O)C(=O)Nc4cnc(OC)c(C(N)=O)c4)ccc3s2)CC1.COc1ncc(CC(=O)C(=O)O)cc1C(N)=O.[2H]CF.

What is the InChIKey of 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane?

The InChIKey is BWLLELMXVWCQPF-GEJYBTPYSA-N. The full InChI is InChI=1S/C29H36N6O4S.C20H29N3S.C10H10N2O5.CH3F.2CH4/c1-4-34-11-9-18(10-12-34)28-33-22-13-19(6-8-24(22)40-28)23-7-5-17(2)16-35(23)29(38)26(37)32-20-14-21(25(30)36)27(39-3)31-15-20;1-3-23-10-8-15(9-11-23)20-22-18-12-16(5-7-19(18)24-20)17-6-4-14(2)13-21-17;1-17-9-6(8(11)14)2-5(4-12-9)3-7(13)10(15)16;1-2;;/h6,8,13-15,17-18,23H,4-5,7,9-12,16H2,1-3H3,(H2,30,36)(H,32,37);5,7,12,14-15,17,21H,3-4,6,8-11,13H2,1-2H3;2,4H,3H2,1H3,(H2,11,14)(H,15,16);1H3;2*1H4/t17-,23+;14-,17+;;;;/m00..../s1/i;;;1D;;.

What are the key properties of 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane?

3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane has a molecular weight of 1213.58 g/mol, XLogP of 9.74, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;5-[[2-[(2R,5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;2-(1-ethylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;methane is sourced from PubChem (CID 164961280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).