6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

C17H17F2N3O3S — CID 15163490

IUPAC6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1C
InChIInChI=1S/C17H17F2N3O3S/c1-9-7-20-14(10(2)15(9)24-3)8-26(23)17-21-12-5-4-11(25-16(18)19)6-13(12)22-17/h4-7,16H,8H2,1-3H3,(H,21,22)
InChIKeyDINJNXVAXRKZEJ-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.49
Rot. Bonds6

About 6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (PubChem CID 15163490) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
PubChem CID15163490
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Name6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1c(C)cnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1C
InChIInChI=1S/C17H17F2N3O3S/c1-9-7-20-14(10(2)15(9)24-3)8-26(23)17-21-12-5-4-11(25-16(18)19)6-13(12)22-17/h4-7,16H,8H2,1-3H3,(H,21,22)
InChIKeyDINJNXVAXRKZEJ-UHFFFAOYSA-N
XLogP3.49
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (CID 15163490) is 6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is COc1c(C)cnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1C.
What is the InChIKey of 6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The InChIKey is DINJNXVAXRKZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3S/c1-9-7-20-14(10(2)15(9)24-3)8-26(23)17-21-12-5-4-11(25-16(18)19)6-13(12)22-17/h4-7,16H,8H2,1-3H3,(H,21,22).
What are the key properties of 6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole has a molecular weight of 381.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 15163490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).