N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

C21H31N3O5S — CID 53122448

IUPACN-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCOCCNC(=O)CN1C(=O)CCCc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIInChI=1S/C21H31N3O5S/c1-16-8-11-23(12-9-16)30(27,28)18-6-7-19-17(14-18)4-3-5-21(26)24(19)15-20(25)22-10-13-29-2/h6-7,14,16H,3-5,8-13,15H2,1-2H3,(H,22,25)
InChIKeyIYZIRFPVZUEHSF-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.54
Rot. Bonds7

About N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 53122448) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
PubChem CID53122448
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC NameN-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCOCCNC(=O)CN1C(=O)CCCc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIInChI=1S/C21H31N3O5S/c1-16-8-11-23(12-9-16)30(27,28)18-6-7-19-17(14-18)4-3-5-21(26)24(19)15-20(25)22-10-13-29-2/h6-7,14,16H,3-5,8-13,15H2,1-2H3,(H,22,25)
InChIKeyIYZIRFPVZUEHSF-UHFFFAOYSA-N
XLogP1.54
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 53122448) is N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is COCCNC(=O)CN1C(=O)CCCc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21.
What is the InChIKey of N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The InChIKey is IYZIRFPVZUEHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-16-8-11-23(12-9-16)30(27,28)18-6-7-19-17(14-18)4-3-5-21(26)24(19)15-20(25)22-10-13-29-2/h6-7,14,16H,3-5,8-13,15H2,1-2H3,(H,22,25).
What are the key properties of N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 437.56 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 53122448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).