N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide

C27H27N3O3S — CID 166155739

IUPACN-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cccc2c1S(=O)(=O)c1cc(N3CCN4CCC3CC4)ccc1-2
InChIInChI=1S/C27H27N3O3S/c31-26(17-19-5-2-1-3-6-19)28-24-8-4-7-23-22-10-9-21(18-25(22)34(32,33)27(23)24)30-16-15-29-13-11-20(30)12-14-29/h1-10,18,20H,11-17H2,(H,28,31)
InChIKeyFJOCGZPIDZTXLO-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.97
Rot. Bonds4

About N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide

N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide (PubChem CID 166155739) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide
PubChem CID166155739
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC NameN-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cccc2c1S(=O)(=O)c1cc(N3CCN4CCC3CC4)ccc1-2
InChIInChI=1S/C27H27N3O3S/c31-26(17-19-5-2-1-3-6-19)28-24-8-4-7-23-22-10-9-21(18-25(22)34(32,33)27(23)24)30-16-15-29-13-11-20(30)12-14-29/h1-10,18,20H,11-17H2,(H,28,31)
InChIKeyFJOCGZPIDZTXLO-UHFFFAOYSA-N
XLogP3.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 110649990
2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
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methyl 3-[2-[(2-phenylacetyl)amino]phenyl]benzoate
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N-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-phenylacetamide
CID 62954785
N-(2-fluoro-5-morpholin-4-ylphenyl)-2-phenylacetamide
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N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-phenylacetamide
CID 7406867
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide
CID 10180567
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
2-chloro-6-[[2-(4-chlorophenyl)acetyl]amino]benzoic acid
CID 63724266
2-(4-aminophenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]acetamide
CID 119871528
N-(2-cyanophenyl)-2-(4-piperidin-1-ylphenyl)acetamide
CID 110651282
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-(4-phenylphenyl)acetamide
CID 43955579

Frequently Asked Questions

What is the IUPAC name of N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide?
The IUPAC name of N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide (CID 166155739) is N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide.
What is the SMILES notation for N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide?
The canonical SMILES for N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cccc2c1S(=O)(=O)c1cc(N3CCN4CCC3CC4)ccc1-2.
What is the InChIKey of N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide?
The InChIKey is FJOCGZPIDZTXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c31-26(17-19-5-2-1-3-6-19)28-24-8-4-7-23-22-10-9-21(18-25(22)34(32,33)27(23)24)30-16-15-29-13-11-20(30)12-14-29/h1-10,18,20H,11-17H2,(H,28,31).
What are the key properties of N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide?
N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide has a molecular weight of 473.60 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5,5-dioxodibenzothiophen-4-yl]-2-phenylacetamide is sourced from PubChem (CID 166155739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).