deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid

C61H73IN10O12S2 — CID 172988194

About deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid

deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid (PubChem CID 172988194) has the molecular formula C61H73IN10O12S2 and a molecular weight of 1330.36 g/mol. Its IUPAC name is deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid.

Molecular Properties

• Compound Name: deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid
• PubChem CID: 172988194
• Molecular Formula: C61H73IN10O12S2
• Molecular Weight: 1330.36 g/mol
• Exact Mass: 1329.40
• IUPAC Name: deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid
• SMILES: CS(=O)(=O)C1CCN(c2cccc(Cn3cc(-c4noc(-c5ccc(N6CCOCC6)cc5)n4)ccc3=O)c2)CC1.CS(=O)(=O)C1CCN(c2cccc(Cn3cc(/C(N)=N/O)ccc3=O)c2)CC1.O=C(O)c1ccc(N2CCOCC2)cc1.[2H]CI
• InChI: InChI=1S/C30H33N5O5S.C19H24N4O4S.C11H13NO3.CH3I/c1-41(37,38)27-11-13-33(14-12-27)26-4-2-3-22(19-26)20-35-21-24(7-10-28(35)36)29-31-30(40-32-29)23-5-8-25(9-6-23)34-15-17-39-18-16-34;1-28(26,27)17-7-9-22(10-8-17)16-4-2-3-14(11-16)12-23-13-15(19(20)21-25)5-6-18(23)24;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12;1-2/h2-10,19,21,27H,11-18,20H2,1H3;2-6,11,13,17,25H,7-10,12H2,1H3,(H2,20,21);1-4H,5-8H2,(H,13,14);1H3/i;;;1D
• InChIKey: BHCJLGVQPMMQDR-PBJKEDEQSA-N
• XLogP: 6.74
• TPSA: 278.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.36
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid?

The IUPAC name of deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid (CID 172988194) is deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid.

What is the SMILES notation for deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid?

The canonical SMILES for deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid is CS(=O)(=O)C1CCN(c2cccc(Cn3cc(-c4noc(-c5ccc(N6CCOCC6)cc5)n4)ccc3=O)c2)CC1.CS(=O)(=O)C1CCN(c2cccc(Cn3cc(/C(N)=N/O)ccc3=O)c2)CC1.O=C(O)c1ccc(N2CCOCC2)cc1.[2H]CI.

What is the InChIKey of deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid?

The InChIKey is BHCJLGVQPMMQDR-PBJKEDEQSA-N. The full InChI is InChI=1S/C30H33N5O5S.C19H24N4O4S.C11H13NO3.CH3I/c1-41(37,38)27-11-13-33(14-12-27)26-4-2-3-22(19-26)20-35-21-24(7-10-28(35)36)29-31-30(40-32-29)23-5-8-25(9-6-23)34-15-17-39-18-16-34;1-28(26,27)17-7-9-22(10-8-17)16-4-2-3-14(11-16)12-23-13-15(19(20)21-25)5-6-18(23)24;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12;1-2/h2-10,19,21,27H,11-18,20H2,1H3;2-6,11,13,17,25H,7-10,12H2,1H3,(H2,20,21);1-4H,5-8H2,(H,13,14);1H3/i;;;1D.

What are the key properties of deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid?

deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid has a molecular weight of 1330.36 g/mol, XLogP of 6.74, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(iodo)methane;N'-hydroxy-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-6-oxopyridine-3-carboximidamide;1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one;4-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 172988194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).