N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide

C18H18F3N3O2S — CID 139293627

IUPACN-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(F)c1F)C2)N[C@@H]1CCOC1
InChIInChI=1S/C18H18F3N3O2S/c19-11-1-2-12(20)17(21)16(11)9-5-14-13(23-18(27)24(14)7-9)6-15(25)22-10-3-4-26-8-10/h1-2,9-10H,3-8H2,(H,22,25)(H,23,27)/t9-,10+/m0/s1
InChIKeyFRUFABXVFXNGKT-VHSXEESVSA-N
MW397.42 g/mol
LogP2.75
Rot. Bonds4

About N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide

N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide (PubChem CID 139293627) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
PubChem CID139293627
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC NameN-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(F)c1F)C2)N[C@@H]1CCOC1
InChIInChI=1S/C18H18F3N3O2S/c19-11-1-2-12(20)17(21)16(11)9-5-14-13(23-18(27)24(14)7-9)6-15(25)22-10-3-4-26-8-10/h1-2,9-10H,3-8H2,(H,22,25)(H,23,27)/t9-,10+/m0/s1
InChIKeyFRUFABXVFXNGKT-VHSXEESVSA-N
XLogP2.75
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138680427
2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138680430
2-[6-(3-Bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138680440
3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 138680499
2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 138680502
2-[6-(3-Chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138680511
2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138680756
2-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxolan-3-yl)acetamide
CID 138680778
2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
CID 138680779
2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
CID 138681161
2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138681261
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 138681890

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide?
The IUPAC name of N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide (CID 139293627) is N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide.
What is the SMILES notation for N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide?
The canonical SMILES for N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide is O=C(Cc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(F)c1F)C2)N[C@@H]1CCOC1.
What is the InChIKey of N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide?
The InChIKey is FRUFABXVFXNGKT-VHSXEESVSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c19-11-1-2-12(20)17(21)16(11)9-5-14-13(23-18(27)24(14)7-9)6-15(25)22-10-3-4-26-8-10/h1-2,9-10H,3-8H2,(H,22,25)(H,23,27)/t9-,10+/m0/s1.
What are the key properties of N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide?
N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide has a molecular weight of 397.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-oxolan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide is sourced from PubChem (CID 139293627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).