2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide

C19H19N3O5S — CID 8006023

IUPAC2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)c1cccs1
InChIInChI=1S/C19H19N3O5S/c1-11(15-4-3-7-28-15)20-16(23)9-22-17(24)19(2,21-18(22)25)12-5-6-13-14(8-12)27-10-26-13/h3-8,11H,9-10H2,1-2H3,(H,20,23)(H,21,25)/t11-,19+/m1/s1
InChIKeyDVNHAKHOHZUUOL-WYRIXSBYSA-N
MW401.44 g/mol
LogP2.12
Rot. Bonds5

About 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide

2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide (PubChem CID 8006023) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
PubChem CID8006023
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)c1cccs1
InChIInChI=1S/C19H19N3O5S/c1-11(15-4-3-7-28-15)20-16(23)9-22-17(24)19(2,21-18(22)25)12-5-6-13-14(8-12)27-10-26-13/h3-8,11H,9-10H2,1-2H3,(H,20,23)(H,21,25)/t11-,19+/m1/s1
InChIKeyDVNHAKHOHZUUOL-WYRIXSBYSA-N
XLogP2.12
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 8006021
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 92786972
2-[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propan-2-ylacetamide
CID 7483911
2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 41251630
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[[(2R)-butan-2-yl]carbamoyl]acetamide
CID 7692108
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-ethylacetamide
CID 40931059
N-[(2S)-butan-2-yl]-2-[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7962137
2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7691929
2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(4-chlorophenyl)-phenylmethyl]acetamide
CID 42918405
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-butylacetamide
CID 7691962
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 42988079
2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 7691908

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide (CID 8006023) is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide is C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)c1cccs1.
What is the InChIKey of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The InChIKey is DVNHAKHOHZUUOL-WYRIXSBYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-11(15-4-3-7-28-15)20-16(23)9-22-17(24)19(2,21-18(22)25)12-5-6-13-14(8-12)27-10-26-13/h3-8,11H,9-10H2,1-2H3,(H,20,23)(H,21,25)/t11-,19+/m1/s1.
What are the key properties of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 401.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 8006023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).