N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide

C15H15F2N3O3S — CID 24534092

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCN2C1=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H15F2N3O3S/c16-14(17)24-10-5-3-9(4-6-10)18-12(21)8-20-13(22)11-2-1-7-19(11)15(20)23/h3-6,11,14H,1-2,7-8H2,(H,18,21)
InChIKeyDDVJTTNUXLSKDR-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.37
Rot. Bonds5

About N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide (PubChem CID 24534092) has the molecular formula C15H15F2N3O3S and a molecular weight of 355.37 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
PubChem CID24534092
Molecular FormulaC15H15F2N3O3S
Molecular Weight355.37 g/mol
Exact Mass355.08
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCN2C1=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H15F2N3O3S/c16-14(17)24-10-5-3-9(4-6-10)18-12(21)8-20-13(22)11-2-1-7-19(11)15(20)23/h3-6,11,14H,1-2,7-8H2,(H,18,21)
InChIKeyDDVJTTNUXLSKDR-UHFFFAOYSA-N
XLogP2.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate
CID 24534137
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 8701244
2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 27941827
2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 24534120
1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 18125194
N-[4-(difluoromethylsulfanyl)phenyl]-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]acetamide
CID 111462087
2-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2-cyanophenyl)acetamide
CID 41103574
2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 24534154
2-[(6aS)-3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 95113948
N-(4-chloro-2-methylphenyl)-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
CID 24534157
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[4-(difluoromethylsulfanyl)phenyl]acetamide;hydrochloride
CID 120775379
2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 9001869

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide (CID 24534092) is N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide is O=C(CN1C(=O)C2CCCN2C1=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide?
The InChIKey is DDVJTTNUXLSKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3S/c16-14(17)24-10-5-3-9(4-6-10)18-12(21)8-20-13(22)11-2-1-7-19(11)15(20)23/h3-6,11,14H,1-2,7-8H2,(H,18,21).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide has a molecular weight of 355.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide is sourced from PubChem (CID 24534092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).