(5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione

C25H31N3O4S — CID 42323034

About (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione

(5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42323034) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
• PubChem CID: 42323034
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
• SMILES: CC[C@@]1(C2CCN(Cc3sccc3C)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O
• InChI: InChI=1S/C25H31N3O4S/c1-3-25(18-8-11-27(12-9-18)15-22-17(2)10-13-33-22)23(29)28(24(30)26-25)14-19-16-31-20-6-4-5-7-21(20)32-19/h4-7,10,13,18-19H,3,8-9,11-12,14-16H2,1-2H3,(H,26,30)/t19-,25-/m0/s1
• InChIKey: ODYQXRBUXWXPIV-DFBJGRDBSA-N
• XLogP: 3.81
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 42323034) is (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is CC[C@@]1(C2CCN(Cc3sccc3C)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O.

What is the InChIKey of (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The InChIKey is ODYQXRBUXWXPIV-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-25(18-8-11-27(12-9-18)15-22-17(2)10-13-33-22)23(29)28(24(30)26-25)14-19-16-31-20-6-4-5-7-21(20)32-19/h4-7,10,13,18-19H,3,8-9,11-12,14-16H2,1-2H3,(H,26,30)/t19-,25-/m0/s1.

What are the key properties of (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

(5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 469.61 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42323034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).