3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate

C96H113F3N18O15S6 — CID 157391366

About 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate

3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate (PubChem CID 157391366) has the molecular formula C96H113F3N18O15S6 and a molecular weight of 2008.47 g/mol. Its IUPAC name is 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate.

Molecular Properties

• Compound Name: 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate
• PubChem CID: 157391366
• Molecular Formula: C96H113F3N18O15S6
• Molecular Weight: 2008.47 g/mol
• Exact Mass: 2006.69
• IUPAC Name: 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate
• SMILES: C.COc1c(C)cnc(CSc2nc3ccc(CO)cc3[nH]2)c1C.COc1ccc2c(c1)NC(S(=O)c1ncc(C)c(OC)c1C)N2.COc1ccnc(CSc2nc3ccc(C)cc3[nH]2)c1CO.Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1.Cc1c(OCCCO)ccnc1CSc1nc2ccccc2[nH]1.O.O.O.O.O.c1ccc(CSc2nc3ccccc3[nH]2)nc1
• InChI: InChI=1S/2C17H19N3O2S.C16H14F3N3OS.C16H19N3O3S.C16H17N3O2S.C13H11N3S.CH4.5H2O/c1-10-7-18-15(11(2)16(10)22-3)9-23-17-19-13-5-4-12(8-21)6-14(13)20-17;1-12-15(18-8-7-16(12)22-10-4-9-21)11-23-17-19-13-5-2-3-6-14(13)20-17;1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15;1-9-8-17-15(10(2)14(9)22-4)23(20)16-18-12-6-5-11(21-3)7-13(12)19-16;1-10-3-4-12-13(7-10)19-16(18-12)22-9-14-11(8-20)15(21-2)5-6-17-14;1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10;;;;;;/h4-7,21H,8-9H2,1-3H3,(H,19,20);2-3,5-8,21H,4,9-11H2,1H3,(H,19,20);2-7H,8-9H2,1H3,(H,21,22);5-8,16,18-19H,1-4H3;3-7,20H,8-9H2,1-2H3,(H,18,19);1-8H,9H2,(H,15,16);1H4;5*1H2
• InChIKey: FNEHCEMSXYJOJK-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 535.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2008.47
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate?

The IUPAC name of 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate (CID 157391366) is 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate.

What is the SMILES notation for 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate?

The canonical SMILES for 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate is C.COc1c(C)cnc(CSc2nc3ccc(CO)cc3[nH]2)c1C.COc1ccc2c(c1)NC(S(=O)c1ncc(C)c(OC)c1C)N2.COc1ccnc(CSc2nc3ccc(C)cc3[nH]2)c1CO.Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1.Cc1c(OCCCO)ccnc1CSc1nc2ccccc2[nH]1.O.O.O.O.O.c1ccc(CSc2nc3ccccc3[nH]2)nc1.

What is the InChIKey of 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate?

The InChIKey is FNEHCEMSXYJOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19N3O2S.C16H14F3N3OS.C16H19N3O3S.C16H17N3O2S.C13H11N3S.CH4.5H2O/c1-10-7-18-15(11(2)16(10)22-3)9-23-17-19-13-5-4-12(8-21)6-14(13)20-17;1-12-15(18-8-7-16(12)22-10-4-9-21)11-23-17-19-13-5-2-3-6-14(13)20-17;1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15;1-9-8-17-15(10(2)14(9)22-4)23(20)16-18-12-6-5-11(21-3)7-13(12)19-16;1-10-3-4-12-13(7-10)19-16(18-12)22-9-14-11(8-20)15(21-2)5-6-17-14;1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10;;;;;;/h4-7,21H,8-9H2,1-3H3,(H,19,20);2-3,5-8,21H,4,9-11H2,1H3,(H,19,20);2-7H,8-9H2,1H3,(H,21,22);5-8,16,18-19H,1-4H3;3-7,20H,8-9H2,1-2H3,(H,18,19);1-8H,9H2,(H,15,16);1H4;5*1H2.

What are the key properties of 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate?

3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate has a molecular weight of 2008.47 g/mol, XLogP of 16.65, 29 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)sulfinyl]-2,3-dihydro-1H-benzimidazole;[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate is sourced from PubChem (CID 157391366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).