2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole

C54H56N12O8S3 — CID 159736007

About 2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole

2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole (PubChem CID 159736007) has the molecular formula C54H56N12O8S3 and a molecular weight of 1097.32 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole
• PubChem CID: 159736007
• Molecular Formula: C54H56N12O8S3
• Molecular Weight: 1097.32 g/mol
• Exact Mass: 1096.35
• IUPAC Name: 2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole
• SMILES: COc1c(C)cnc(CS(=O)c2nc3ccc(C4=NCCO4)cc3[nH]2)c1C.COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1.COc1ccnc(CS(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C
• InChI: InChI=1S/C19H20N4O3S.C19H18N4O2S.C16H18N4O3S/c1-11-9-21-16(12(2)17(11)25-3)10-27(24)19-22-14-5-4-13(8-15(14)23-19)18-20-6-7-26-18;1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23;1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h4-5,8-9H,6-7,10H2,1-3H3,(H,22,23);3-11H,12H2,1-2H3,(H,21,22);5-7H,8H2,1-4H3,(H,18,19,20)
• InChIKey: NBVSLUVUPINZTO-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 252.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.32
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole?

The IUPAC name of 2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole (CID 159736007) is 2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole.

What is the SMILES notation for 2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole?

The canonical SMILES for 2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole is COc1c(C)cnc(CS(=O)c2nc3ccc(C4=NCCO4)cc3[nH]2)c1C.COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1.COc1ccnc(CS(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C.

What is the InChIKey of 2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole?

The InChIKey is NBVSLUVUPINZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S.C19H18N4O2S.C16H18N4O3S/c1-11-9-21-16(12(2)17(11)25-3)10-27(24)19-22-14-5-4-13(8-15(14)23-19)18-20-6-7-26-18;1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23;1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h4-5,8-9H,6-7,10H2,1-3H3,(H,22,23);3-11H,12H2,1-2H3,(H,21,22);5-7H,8H2,1-4H3,(H,18,19,20).

What are the key properties of 2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole?

2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole has a molecular weight of 1097.32 g/mol, XLogP of 8.34, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1,3-oxazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole is sourced from PubChem (CID 159736007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).