(3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

C25H24N4O3S — CID 40895973

About (3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

(3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (PubChem CID 40895973) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is (3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: (3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
• PubChem CID: 40895973
• Molecular Formula: C25H24N4O3S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.16
• IUPAC Name: (3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
• SMILES: O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
• InChI: InChI=1S/C25H24N4O3S/c30-21(28-13-5-7-17(14-28)22-26-19-9-3-4-10-20(19)33-22)15-29-23(31)25(27-24(29)32)12-11-16-6-1-2-8-18(16)25/h1-4,6,8-10,17H,5,7,11-15H2,(H,27,32)/t17-,25+/m1/s1
• InChIKey: ZKGOCFXGKYINOO-NSYGIPOTSA-N
• XLogP: 3.40
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?

The IUPAC name of (3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (CID 40895973) is (3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.

What is the SMILES notation for (3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?

The canonical SMILES for (3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.

What is the InChIKey of (3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?

The InChIKey is ZKGOCFXGKYINOO-NSYGIPOTSA-N. The full InChI is InChI=1S/C25H24N4O3S/c30-21(28-13-5-7-17(14-28)22-26-19-9-3-4-10-20(19)33-22)15-29-23(31)25(27-24(29)32)12-11-16-6-1-2-8-18(16)25/h1-4,6,8-10,17H,5,7,11-15H2,(H,27,32)/t17-,25+/m1/s1.

What are the key properties of (3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?

(3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 460.56 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 40895973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).