3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C22H24N4O2S — CID 172657081

IUPAC3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCSc1cccc(N2CCC3(CC2)CC(Cn2cnc4ccccc42)OC3=O)n1
InChIInChI=1S/C22H24N4O2S/c1-29-20-8-4-7-19(24-20)25-11-9-22(10-12-25)13-16(28-21(22)27)14-26-15-23-17-5-2-3-6-18(17)26/h2-8,15-16H,9-14H2,1H3
InChIKeyOJOHYBDBMXTPID-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.76
Rot. Bonds4

About 3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one

3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172657081) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172657081
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCSc1cccc(N2CCC3(CC2)CC(Cn2cnc4ccccc42)OC3=O)n1
InChIInChI=1S/C22H24N4O2S/c1-29-20-8-4-7-19(24-20)25-11-9-22(10-12-25)13-16(28-21(22)27)14-26-15-23-17-5-2-3-6-18(17)26/h2-8,15-16H,9-14H2,1H3
InChIKeyOJOHYBDBMXTPID-UHFFFAOYSA-N
XLogP3.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172657081) is 3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one is CSc1cccc(N2CCC3(CC2)CC(Cn2cnc4ccccc42)OC3=O)n1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is OJOHYBDBMXTPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-29-20-8-4-7-19(24-20)25-11-9-22(10-12-25)13-16(28-21(22)27)14-26-15-23-17-5-2-3-6-18(17)26/h2-8,15-16H,9-14H2,1H3.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 408.53 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172657081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).