(3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one

C21H18N2O3S — CID 99883017

IUPAC(3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCc1nc2ccc(C(=O)N3CCC[C@]4(C3)OC(=O)c3ccccc34)cc2s1
InChIInChI=1S/C21H18N2O3S/c1-13-22-17-8-7-14(11-18(17)27-13)19(24)23-10-4-9-21(12-23)16-6-3-2-5-15(16)20(25)26-21/h2-3,5-8,11H,4,9-10,12H2,1H3/t21-/m1/s1
InChIKeyNLEOBRSHTDVHOA-OAQYLSRUSA-N
MW378.45 g/mol
LogP3.91
Rot. Bonds1

About (3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one

(3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 99883017) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name(3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID99883017
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCc1nc2ccc(C(=O)N3CCC[C@]4(C3)OC(=O)c3ccccc34)cc2s1
InChIInChI=1S/C21H18N2O3S/c1-13-22-17-8-7-14(11-18(17)27-13)19(24)23-10-4-9-21(12-23)16-6-3-2-5-15(16)20(25)26-21/h2-3,5-8,11H,4,9-10,12H2,1H3/t21-/m1/s1
InChIKeyNLEOBRSHTDVHOA-OAQYLSRUSA-N
XLogP3.91
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of (3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one (CID 99883017) is (3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for (3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for (3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one is Cc1nc2ccc(C(=O)N3CCC[C@]4(C3)OC(=O)c3ccccc34)cc2s1.
What is the InChIKey of (3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is NLEOBRSHTDVHOA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-22-17-8-7-14(11-18(17)27-13)19(24)23-10-4-9-21(12-23)16-6-3-2-5-15(16)20(25)26-21/h2-3,5-8,11H,4,9-10,12H2,1H3/t21-/m1/s1.
What are the key properties of (3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
(3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 378.45 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-(2-methyl-1,3-benzothiazole-6-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 99883017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).