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

C23H35N3O4S — CID 53122452

IUPACN-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCCCCN(C)C(=O)CN1C(=O)CCCc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIInChI=1S/C23H35N3O4S/c1-4-5-13-24(3)23(28)17-26-21-10-9-20(16-19(21)7-6-8-22(26)27)31(29,30)25-14-11-18(2)12-15-25/h9-10,16,18H,4-8,11-15,17H2,1-3H3
InChIKeyQGGBTJYGEPDJNK-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.04
Rot. Bonds7

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

N-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 53122452) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
PubChem CID53122452
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC NameN-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCCCCN(C)C(=O)CN1C(=O)CCCc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIInChI=1S/C23H35N3O4S/c1-4-5-13-24(3)23(28)17-26-21-10-9-20(16-19(21)7-6-8-22(26)27)31(29,30)25-14-11-18(2)12-15-25/h9-10,16,18H,4-8,11-15,17H2,1-3H3
InChIKeyQGGBTJYGEPDJNK-UHFFFAOYSA-N
XLogP3.04
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide
CID 53122441
N-(2-methoxyethyl)-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 53122448
N-cycloheptyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide
CID 50794882
2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]-N-pyridin-2-ylacetamide
CID 50794842
N-(2-fluorophenyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide
CID 50794890
2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]-N-(2-phenylethyl)acetamide
CID 50794817
N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122334
N-benzyl-N-ethyl-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)acetamide
CID 50794742
N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 53087935
2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 50794846
N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122364
N-(3-chloro-4-methylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122344

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The IUPAC name of N-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 53122452) is N-butyl-N-methyl-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-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The canonical SMILES for N-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is CCCCN(C)C(=O)CN1C(=O)CCCc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21.
What is the InChIKey of N-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The InChIKey is QGGBTJYGEPDJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-4-5-13-24(3)23(28)17-26-21-10-9-20(16-19(21)7-6-8-22(26)27)31(29,30)25-14-11-18(2)12-15-25/h9-10,16,18H,4-8,11-15,17H2,1-3H3.
What are the key properties of N-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
N-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 449.62 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 53122452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).