6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C99H131Cl6F3N20O12S4 — CID 161344754

About 6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 161344754) has the molecular formula C99H131Cl6F3N20O12S4 and a molecular weight of 2191.24 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• PubChem CID: 161344754
• Molecular Formula: C99H131Cl6F3N20O12S4
• Molecular Weight: 2191.24 g/mol
• Exact Mass: 2186.72
• IUPAC Name: 6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• SMILES: CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)NC(C)C)nc2Cl)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)[n+]([O-])c2C)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC(F)(F)F)CC1.[C-]#[N+]CC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1
• InChI: InChI=1S/C27H39ClN6O4S.C24H29Cl2F3N4O2S.C24H29Cl2N5O2S.C24H34ClN5O4S/c1-17(2)30-25(35)22-14-18(3)23(24(28)31-22)26(36)29-10-6-19(4)33-11-7-21(8-12-33)34(27(37)32-38-5)15-20-9-13-39-16-20;1-15-11-19(25)31-22(26)21(15)23(35)30-7-3-16(2)32-8-4-18(5-9-32)33(13-17-6-10-36-14-17)20(34)12-24(27,28)29;1-16-12-20(25)29-23(26)22(16)24(33)28-8-4-17(2)30-9-5-19(6-10-30)31(21(32)13-27-3)14-18-7-11-34-15-18;1-16-13-21(25)30(33)18(3)22(16)23(31)26-9-5-17(2)28-10-6-20(7-11-28)29(24(32)27-34-4)14-19-8-12-35-15-19/h9,13-14,16-17,19,21H,6-8,10-12,15H2,1-5H3,(H,29,36)(H,30,35)(H,32,37);6,10-11,14,16,18H,3-5,7-9,12-13H2,1-2H3,(H,30,35);7,11-12,15,17,19H,4-6,8-10,13-14H2,1-2H3,(H,28,33);8,12-13,15,17,20H,5-7,9-11,14H2,1-4H3,(H,26,31)(H,27,32)/t19-;16-;2*17-/m1111/s1
• InChIKey: VNDKCMGKKXZXOY-IGRVTUGESA-N
• XLogP: 17.78
• TPSA: 352.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 38
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2191.24
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 161344754) is 6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)NC(C)C)nc2Cl)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)[n+]([O-])c2C)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC(F)(F)F)CC1.[C-]#[N+]CC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.

What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The InChIKey is VNDKCMGKKXZXOY-IGRVTUGESA-N. The full InChI is InChI=1S/C27H39ClN6O4S.C24H29Cl2F3N4O2S.C24H29Cl2N5O2S.C24H34ClN5O4S/c1-17(2)30-25(35)22-14-18(3)23(24(28)31-22)26(36)29-10-6-19(4)33-11-7-21(8-12-33)34(27(37)32-38-5)15-20-9-13-39-16-20;1-15-11-19(25)31-22(26)21(15)23(35)30-7-3-16(2)32-8-4-18(5-9-32)33(13-17-6-10-36-14-17)20(34)12-24(27,28)29;1-16-12-20(25)29-23(26)22(16)24(33)28-8-4-17(2)30-9-5-19(6-10-30)31(21(32)13-27-3)14-18-7-11-34-15-18;1-16-13-21(25)30(33)18(3)22(16)23(31)26-9-5-17(2)28-10-6-20(7-11-28)29(24(32)27-34-4)14-19-8-12-35-15-19/h9,13-14,16-17,19,21H,6-8,10-12,15H2,1-5H3,(H,29,36)(H,30,35)(H,32,37);6,10-11,14,16,18H,3-5,7-9,12-13H2,1-2H3,(H,30,35);7,11-12,15,17,19H,4-6,8-10,13-14H2,1-2H3,(H,28,33);8,12-13,15,17,20H,5-7,9-11,14H2,1-4H3,(H,26,31)(H,27,32)/t19-;16-;2*17-/m1111/s1.

What are the key properties of 6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 2191.24 g/mol, XLogP of 17.78, 38 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide;6-chloro-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide;2,6-dichloro-N-[(3R)-3-[4-[(2-isocyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl(3,3,3-trifluoropropanoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 161344754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).