N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 8506905) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound Name	N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
PubChem CID	8506905
Molecular Formula	C19H25N3O6S
Molecular Weight	423.49 g/mol
Exact Mass	423.15
IUPAC Name	N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
SMILES	COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1
InChI	InChI=1S/C19H25N3O6S/c1-19(9-7-13-3-5-15(28-2)6-4-13)17(24)22(18(25)21-19)11-16(23)20-14-8-10-29(26,27)12-14/h3-6,14H,7-12H2,1-2H3,(H,20,23)(H,21,25)/t14-,19+/m0/s1
InChIKey	VLPQNVRWSYVXHG-IFXJQAMLSA-N
XLogP	0.24
TPSA	121.88 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (CID 8506905) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1.

What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The InChIKey is VLPQNVRWSYVXHG-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-19(9-7-13-3-5-15(28-2)6-4-13)17(24)22(18(25)21-19)11-16(23)20-14-8-10-29(26,27)12-14/h3-6,14H,7-12H2,1-2H3,(H,20,23)(H,21,25)/t14-,19+/m0/s1.

What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 423.49 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 8506905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).