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

C19H20F3N3O2S — CID 139293405

IUPACN-methyl-N-(oxolan-3-yl)-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
SMILESCN(C(=O)Cc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(F)c1F)C2)C1CCOC1
InChIInChI=1S/C19H20F3N3O2S/c1-24(11-4-5-27-9-11)16(26)7-14-15-6-10(8-25(15)19(28)23-14)17-12(20)2-3-13(21)18(17)22/h2-3,10-11H,4-9H2,1H3,(H,23,28)/t10-,11?/m0/s1
InChIKeyMCNDSOJRCAZEHL-VUWPPUDQSA-N
MW411.45 g/mol
LogP3.09
Rot. Bonds4

About N-methyl-N-(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-methyl-N-(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 139293405) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-methyl-N-(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-methyl-N-(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 CID139293405
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC NameN-methyl-N-(oxolan-3-yl)-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
SMILESCN(C(=O)Cc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(F)c1F)C2)C1CCOC1
InChIInChI=1S/C19H20F3N3O2S/c1-24(11-4-5-27-9-11)16(26)7-14-15-6-10(8-25(15)19(28)23-14)17-12(20)2-3-13(21)18(17)22/h2-3,10-11H,4-9H2,1H3,(H,23,28)/t10-,11?/m0/s1
InChIKeyMCNDSOJRCAZEHL-VUWPPUDQSA-N
XLogP3.09
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
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-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 138680546
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(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-methyl-N-(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 139293405) is N-methyl-N-(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-methyl-N-(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-methyl-N-(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 CN(C(=O)Cc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(F)c1F)C2)C1CCOC1.
What is the InChIKey of N-methyl-N-(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 MCNDSOJRCAZEHL-VUWPPUDQSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-24(11-4-5-27-9-11)16(26)7-14-15-6-10(8-25(15)19(28)23-14)17-12(20)2-3-13(21)18(17)22/h2-3,10-11H,4-9H2,1H3,(H,23,28)/t10-,11?/m0/s1.
What are the key properties of N-methyl-N-(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-methyl-N-(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 411.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(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 139293405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).