1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

C19H20N2O3S — CID 46954771

IUPAC1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCc1ccc(C(=O)N2CCCC3(CNC(=O)c4ccccc4O3)C2)s1
InChIInChI=1S/C19H20N2O3S/c1-13-7-8-16(25-13)18(23)21-10-4-9-19(12-21)11-20-17(22)14-5-2-3-6-15(14)24-19/h2-3,5-8H,4,9-12H2,1H3,(H,20,22)
InChIKeyQYOKBDHUOVBDRJ-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.85
Rot. Bonds1

About 1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (PubChem CID 46954771) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.

Molecular Properties

Compound Name1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
PubChem CID46954771
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCc1ccc(C(=O)N2CCCC3(CNC(=O)c4ccccc4O3)C2)s1
InChIInChI=1S/C19H20N2O3S/c1-13-7-8-16(25-13)18(23)21-10-4-9-19(12-21)11-20-17(22)14-5-2-3-6-15(14)24-19/h2-3,5-8H,4,9-12H2,1H3,(H,20,22)
InChIKeyQYOKBDHUOVBDRJ-UHFFFAOYSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1'-acetylspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92549161
1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213188
1'-(2-methylpyridine-3-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213186
(2R)-1'-(2-fluorobenzoyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92576015
(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 51585751
1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110245238
1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213197
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213187
(2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92598752
1'-[2-(2-fluorophenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213208
spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one
CID 126827517
3-methyl-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 55164526

Frequently Asked Questions

What is the IUPAC name of 1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The IUPAC name of 1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (CID 46954771) is 1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.
What is the SMILES notation for 1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The canonical SMILES for 1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is Cc1ccc(C(=O)N2CCCC3(CNC(=O)c4ccccc4O3)C2)s1.
What is the InChIKey of 1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The InChIKey is QYOKBDHUOVBDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-7-8-16(25-13)18(23)21-10-4-9-19(12-21)11-20-17(22)14-5-2-3-6-15(14)24-19/h2-3,5-8H,4,9-12H2,1H3,(H,20,22).
What are the key properties of 1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one has a molecular weight of 356.45 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is sourced from PubChem (CID 46954771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).