8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane

C22H25FN4O3S — CID 15454676

IUPAC8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCOc1ccnc(CSc2nc3cc(N4CCC5(CC4)OCCO5)c(F)cc3[nH]2)c1C
InChIInChI=1S/C22H25FN4O3S/c1-14-18(24-6-3-20(14)28-2)13-31-21-25-16-11-15(23)19(12-17(16)26-21)27-7-4-22(5-8-27)29-9-10-30-22/h3,6,11-12H,4-5,7-10,13H2,1-2H3,(H,25,26)
InChIKeyJODJMUIZNJCPCO-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.05
Rot. Bonds5

About 8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 15454676) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID15454676
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCOc1ccnc(CSc2nc3cc(N4CCC5(CC4)OCCO5)c(F)cc3[nH]2)c1C
InChIInChI=1S/C22H25FN4O3S/c1-14-18(24-6-3-20(14)28-2)13-31-21-25-16-11-15(23)19(12-17(16)26-21)27-7-4-22(5-8-27)29-9-10-30-22/h3,6,11-12H,4-5,7-10,13H2,1-2H3,(H,25,26)
InChIKeyJODJMUIZNJCPCO-UHFFFAOYSA-N
XLogP4.05
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 15454676) is 8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane is COc1ccnc(CSc2nc3cc(N4CCC5(CC4)OCCO5)c(F)cc3[nH]2)c1C.
What is the InChIKey of 8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is JODJMUIZNJCPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-14-18(24-6-3-20(14)28-2)13-31-21-25-16-11-15(23)19(12-17(16)26-21)27-7-4-22(5-8-27)29-9-10-30-22/h3,6,11-12H,4-5,7-10,13H2,1-2H3,(H,25,26).
What are the key properties of 8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 444.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 15454676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).