6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide

C23H23N3O3S2 — CID 75203282

IUPAC6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESO=S1(=O)c2ccc(N3CCC4(CC3)OCc3ccccc34)cc2CCN1c1nccs1
InChIInChI=1S/C23H23N3O3S2/c27-31(28)21-6-5-19(15-17(21)7-11-26(31)22-24-10-14-30-22)25-12-8-23(9-13-25)20-4-2-1-3-18(20)16-29-23/h1-6,10,14-15H,7-9,11-13,16H2
InChIKeyMTRGDHHZXQISAL-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.92
Rot. Bonds2

About 6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide

6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 75203282) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID75203282
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Name6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESO=S1(=O)c2ccc(N3CCC4(CC3)OCc3ccccc34)cc2CCN1c1nccs1
InChIInChI=1S/C23H23N3O3S2/c27-31(28)21-6-5-19(15-17(21)7-11-26(31)22-24-10-14-30-22)25-12-8-23(9-13-25)20-4-2-1-3-18(20)16-29-23/h1-6,10,14-15H,7-9,11-13,16H2
InChIKeyMTRGDHHZXQISAL-UHFFFAOYSA-N
XLogP3.92
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide (CID 75203282) is 6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide is O=S1(=O)c2ccc(N3CCC4(CC3)OCc3ccccc34)cc2CCN1c1nccs1.
What is the InChIKey of 6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is MTRGDHHZXQISAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c27-31(28)21-6-5-19(15-17(21)7-11-26(31)22-24-10-14-30-22)25-12-8-23(9-13-25)20-4-2-1-3-18(20)16-29-23/h1-6,10,14-15H,7-9,11-13,16H2.
What are the key properties of 6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 453.59 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-2-(1,3-thiazol-2-yl)-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 75203282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).