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

C17H20ClN3O5S — CID 97496369

IUPAC3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H20ClN3O5S/c18-13-4-2-1-3-11(13)9-21-16(23)14(20-17(21)24)5-6-15(22)19-12-7-8-27(25,26)10-12/h1-4,12,14H,5-10H2,(H,19,22)(H,20,24)/t12-,14+/m1/s1
InChIKeyOWBIISJHTFIFMU-OCCSQVGLSA-N
MW413.88 g/mol
LogP0.84
Rot. Bonds6

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

3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 97496369) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID97496369
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H20ClN3O5S/c18-13-4-2-1-3-11(13)9-21-16(23)14(20-17(21)24)5-6-15(22)19-12-7-8-27(25,26)10-12/h1-4,12,14H,5-10H2,(H,19,22)(H,20,24)/t12-,14+/m1/s1
InChIKeyOWBIISJHTFIFMU-OCCSQVGLSA-N
XLogP0.84
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 50.84
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-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 75488694
3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(3-hydroxypropyl)propanamide
CID 75490651
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
3-[(4R)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide
CID 124861341
3-[(4R)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(1,5-dimethylpyrazol-3-yl)propanamide
CID 124862866
2-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97264927
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 51836404
3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51726457
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 71705832
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 6601813

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of 3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (CID 97496369) is 3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for 3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for 3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is OWBIISJHTFIFMU-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c18-13-4-2-1-3-11(13)9-21-16(23)14(20-17(21)24)5-6-15(22)19-12-7-8-27(25,26)10-12/h1-4,12,14H,5-10H2,(H,19,22)(H,20,24)/t12-,14+/m1/s1.
What are the key properties of 3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 413.88 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 97496369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).