3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one

C22H30N4O4S — CID 69270248

IUPAC3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one
SMILESCS(=O)(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC(=O)N2CCC3(CC2)CC3)CC1
InChIInChI=1S/C22H30N4O4S/c1-31(29,30)17-2-3-19-18(14-17)23-21(28)26(19)16-4-10-24(11-5-16)15-20(27)25-12-8-22(6-7-22)9-13-25/h2-3,14,16H,4-13,15H2,1H3,(H,23,28)
InChIKeyADNCEELCRXZMIQ-UHFFFAOYSA-N
MW446.57 g/mol
LogP1.77
Rot. Bonds4

About 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one

3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one (PubChem CID 69270248) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one
PubChem CID69270248
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one
SMILESCS(=O)(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC(=O)N2CCC3(CC2)CC3)CC1
InChIInChI=1S/C22H30N4O4S/c1-31(29,30)17-2-3-19-18(14-17)23-21(28)26(19)16-4-10-24(11-5-16)15-20(27)25-12-8-22(6-7-22)9-13-25/h2-3,14,16H,4-13,15H2,1H3,(H,23,28)
InChIKeyADNCEELCRXZMIQ-UHFFFAOYSA-N
XLogP1.77
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one (CID 69270248) is 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one is CS(=O)(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC(=O)N2CCC3(CC2)CC3)CC1.
What is the InChIKey of 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one?
The InChIKey is ADNCEELCRXZMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-31(29,30)17-2-3-19-18(14-17)23-21(28)26(19)16-4-10-24(11-5-16)15-20(27)25-12-8-22(6-7-22)9-13-25/h2-3,14,16H,4-13,15H2,1H3,(H,23,28).
What are the key properties of 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one?
3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one has a molecular weight of 446.57 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-methylsulfonyl-1H-benzimidazol-2-one is sourced from PubChem (CID 69270248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).