1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine]

C22H21N3OS2 — CID 90242338

IUPAC1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(c2ccc3c(c2)CN(c2nccs2)S3)CC1
InChIInChI=1S/C22H21N3OS2/c1-2-4-19-16(3-1)15-26-22(19)7-10-24(11-8-22)18-5-6-20-17(13-18)14-25(28-20)21-23-9-12-27-21/h1-6,9,12-13H,7-8,10-11,14-15H2
InChIKeyIKABAMQVTVUHJO-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.20
Rot. Bonds2

About 1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 90242338) has the molecular formula C22H21N3OS2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID90242338
Molecular FormulaC22H21N3OS2
Molecular Weight407.56 g/mol
Exact Mass407.11
IUPAC Name1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(c2ccc3c(c2)CN(c2nccs2)S3)CC1
InChIInChI=1S/C22H21N3OS2/c1-2-4-19-16(3-1)15-26-22(19)7-10-24(11-8-22)18-5-6-20-17(13-18)14-25(28-20)21-23-9-12-27-21/h1-6,9,12-13H,7-8,10-11,14-15H2
InChIKeyIKABAMQVTVUHJO-UHFFFAOYSA-N
XLogP5.20
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 90242338) is 1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine] is c1ccc2c(c1)COC21CCN(c2ccc3c(c2)CN(c2nccs2)S3)CC1.
What is the InChIKey of 1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is IKABAMQVTVUHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS2/c1-2-4-19-16(3-1)15-26-22(19)7-10-24(11-8-22)18-5-6-20-17(13-18)14-25(28-20)21-23-9-12-27-21/h1-6,9,12-13H,7-8,10-11,14-15H2.
What are the key properties of 1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 407.56 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(1,3-thiazol-2-yl)-3H-1,2-benzothiazol-5-yl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 90242338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).