3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione

C26H28N4O2S — CID 24563642

IUPAC3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC2(CCCCc3ccccc32)C(=O)N1CN1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C26H28N4O2S/c31-24-26(15-7-5-10-18-9-1-2-11-19(18)26)28-25(32)30(24)17-29-16-8-6-13-21(29)23-27-20-12-3-4-14-22(20)33-23/h1-4,9,11-12,14,21H,5-8,10,13,15-17H2,(H,28,32)
InChIKeyAJTOOVKRIZUYEU-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.95
Rot. Bonds3

About 3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione

3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione (PubChem CID 24563642) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
PubChem CID24563642
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC2(CCCCc3ccccc32)C(=O)N1CN1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C26H28N4O2S/c31-24-26(15-7-5-10-18-9-1-2-11-19(18)26)28-25(32)30(24)17-29-16-8-6-13-21(29)23-27-20-12-3-4-14-22(20)33-23/h1-4,9,11-12,14,21H,5-8,10,13,15-17H2,(H,28,32)
InChIKeyAJTOOVKRIZUYEU-UHFFFAOYSA-N
XLogP4.95
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione 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 3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione (CID 24563642) is 3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione is O=C1NC2(CCCCc3ccccc32)C(=O)N1CN1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of 3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is AJTOOVKRIZUYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c31-24-26(15-7-5-10-18-9-1-2-11-19(18)26)28-25(32)30(24)17-29-16-8-6-13-21(29)23-27-20-12-3-4-14-22(20)33-23/h1-4,9,11-12,14,21H,5-8,10,13,15-17H2,(H,28,32).
What are the key properties of 3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?
3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione has a molecular weight of 460.60 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 24563642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).