1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one

C26H23N3O5S — CID 68840902

IUPAC1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(CC3C=Cc4ccccc4C(=O)N3)cc2OCc2ccccc2)S(=O)(=O)N1
InChIInChI=1S/C26H23N3O5S/c30-25-16-29(35(32,33)28-25)23-13-10-19(15-24(23)34-17-18-6-2-1-3-7-18)14-21-12-11-20-8-4-5-9-22(20)26(31)27-21/h1-13,15,21H,14,16-17H2,(H,27,31)(H,28,30)
InChIKeyQXBBHMPCGYMJPX-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.81
Rot. Bonds6

About 1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one

1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one (PubChem CID 68840902) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is 1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one
PubChem CID68840902
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(CC3C=Cc4ccccc4C(=O)N3)cc2OCc2ccccc2)S(=O)(=O)N1
InChIInChI=1S/C26H23N3O5S/c30-25-16-29(35(32,33)28-25)23-13-10-19(15-24(23)34-17-18-6-2-1-3-7-18)14-21-12-11-20-8-4-5-9-22(20)26(31)27-21/h1-13,15,21H,14,16-17H2,(H,27,31)(H,28,30)
InChIKeyQXBBHMPCGYMJPX-UHFFFAOYSA-N
XLogP2.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one (CID 68840902) is 1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one is O=C1CN(c2ccc(CC3C=Cc4ccccc4C(=O)N3)cc2OCc2ccccc2)S(=O)(=O)N1.
What is the InChIKey of 1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one?
The InChIKey is QXBBHMPCGYMJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c30-25-16-29(35(32,33)28-25)23-13-10-19(15-24(23)34-17-18-6-2-1-3-7-18)14-21-12-11-20-8-4-5-9-22(20)26(31)27-21/h1-13,15,21H,14,16-17H2,(H,27,31)(H,28,30).
What are the key properties of 1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one?
1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one has a molecular weight of 489.55 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 68840902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).