3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide

C17H21N3O5S — CID 75488694

IUPAC3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O5S/c21-15(18-13-8-9-26(24,25)11-13)7-6-14-16(22)20(17(23)19-14)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,18,21)(H,19,23)/t13?,14-/m0/s1
InChIKeyYQEKIHJCCFOMPK-KZUDCZAMSA-N
MW379.44 g/mol
LogP0.19
Rot. Bonds6

About 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 75488694) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID75488694
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O5S/c21-15(18-13-8-9-26(24,25)11-13)7-6-14-16(22)20(17(23)19-14)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,18,21)(H,19,23)/t13?,14-/m0/s1
InChIKeyYQEKIHJCCFOMPK-KZUDCZAMSA-N
XLogP0.19
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 97496369
2-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97264927
N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 97489298
N-(1,1-dioxothiolan-3-yl)-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 75488695
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
N-(1-benzylpiperidin-4-yl)-3-[1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 75531749
2-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 75490912
3-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026321
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 71705832
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
3-(1-benzyl-2,5-dioxoimidazolidin-4-yl)-N-(4-phenoxyphenyl)propanamide
CID 73259731

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 75488694) is 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide is O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is YQEKIHJCCFOMPK-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H21N3O5S/c21-15(18-13-8-9-26(24,25)11-13)7-6-14-16(22)20(17(23)19-14)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,18,21)(H,19,23)/t13?,14-/m0/s1.
What are the key properties of 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 379.44 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 75488694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).