(9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one

C28H33N3O3S — CID 155989411

IUPAC(9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one
SMILESO=C(CN1CCC2(C/C=C/Cc3ccccc3OCCNC2=O)CC1)N1CCSc2ccccc21
InChIInChI=1S/C28H33N3O3S/c32-26(31-18-20-35-25-11-4-2-9-23(25)31)21-30-16-13-28(14-17-30)12-6-5-8-22-7-1-3-10-24(22)34-19-15-29-27(28)33/h1-7,9-11H,8,12-21H2,(H,29,33)/b6-5+
InChIKeySRUUQUCIAUODOB-AATRIKPKSA-N
MW491.66 g/mol
LogP3.91
Rot. Bonds2

About (9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one

(9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one (PubChem CID 155989411) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is (9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name(9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one
PubChem CID155989411
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name(9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one
SMILESO=C(CN1CCC2(C/C=C/Cc3ccccc3OCCNC2=O)CC1)N1CCSc2ccccc21
InChIInChI=1S/C28H33N3O3S/c32-26(31-18-20-35-25-11-4-2-9-23(25)31)21-30-16-13-28(14-17-30)12-6-5-8-22-7-1-3-10-24(22)34-19-15-29-27(28)33/h1-7,9-11H,8,12-21H2,(H,29,33)/b6-5+
InChIKeySRUUQUCIAUODOB-AATRIKPKSA-N
XLogP3.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

(9E)-4'-(2-oxo-2-phenothiazin-10-ylethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-6-one
CID 155994153
2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide
CID 110063491
(7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione
CID 110074182
(9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione
CID 110063244
ethyl 2-[[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)acetyl]amino]acetate
CID 110074739
N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133068438
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 17472513
1'-[2-[4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068893
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 51104449
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 110167306
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 104975373
1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068491

Frequently Asked Questions

What is the IUPAC name of (9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one?
The IUPAC name of (9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one (CID 155989411) is (9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one.
What is the SMILES notation for (9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one?
The canonical SMILES for (9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one is O=C(CN1CCC2(C/C=C/Cc3ccccc3OCCNC2=O)CC1)N1CCSc2ccccc21.
What is the InChIKey of (9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one?
The InChIKey is SRUUQUCIAUODOB-AATRIKPKSA-N. The full InChI is InChI=1S/C28H33N3O3S/c32-26(31-18-20-35-25-11-4-2-9-23(25)31)21-30-16-13-28(14-17-30)12-6-5-8-22-7-1-3-10-24(22)34-19-15-29-27(28)33/h1-7,9-11H,8,12-21H2,(H,29,33)/b6-5+.
What are the key properties of (9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one?
(9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one has a molecular weight of 491.66 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-1'-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-6-one is sourced from PubChem (CID 155989411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).