2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C21H24F3N3O2S2 — CID 139756430

IUPAC2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1c(SCCOCCOCCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H24F3N3O2S2/c1-15-18(14-31-20-26-16-4-2-3-5-17(16)27-20)25-8-6-19(15)30-13-12-29-11-10-28-9-7-21(22,23)24/h2-6,8H,7,9-14H2,1H3,(H,26,27)
InChIKeyYABGCKYANSLBBT-UHFFFAOYSA-N
MW471.57 g/mol
LogP5.64
Rot. Bonds12

About 2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 139756430) has the molecular formula C21H24F3N3O2S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID139756430
Molecular FormulaC21H24F3N3O2S2
Molecular Weight471.57 g/mol
Exact Mass471.13
IUPAC Name2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1c(SCCOCCOCCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H24F3N3O2S2/c1-15-18(14-31-20-26-16-4-2-3-5-17(16)27-20)25-8-6-19(15)30-13-12-29-11-10-28-9-7-21(22,23)24/h2-6,8H,7,9-14H2,1H3,(H,26,27)
InChIKeyYABGCKYANSLBBT-UHFFFAOYSA-N
XLogP5.64
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 19075199
2-[[3,5-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756432
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol
CID 19963033
2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139635710
1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 70296678
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 10733824
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872
2-[(4-benzylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 54348236
2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
CID 70197194
2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid
CID 19075184

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 139756430) is 2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is Cc1c(SCCOCCOCCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is YABGCKYANSLBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2S2/c1-15-18(14-31-20-26-16-4-2-3-5-17(16)27-20)25-8-6-19(15)30-13-12-29-11-10-28-9-7-21(22,23)24/h2-6,8H,7,9-14H2,1H3,(H,26,27).
What are the key properties of 2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 471.57 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 139756430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).