N-methyl-N-(oxan-4-yl)-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide

C20H22F3N3O2S — CID 139293659

IUPACN-methyl-N-(oxan-4-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)C1CCOCC1
InChIInChI=1S/C20H22F3N3O2S/c1-25(12-4-6-28-7-5-12)17(27)9-15-16-8-11(10-26(16)20(29)24-15)18-13(21)2-3-14(22)19(18)23/h2-3,11-12H,4-10H2,1H3,(H,24,29)/t11-/m0/s1
InChIKeyYFFUEGANAGHEFN-NSHDSACASA-N
MW425.48 g/mol
LogP3.48
Rot. Bonds4

About N-methyl-N-(oxan-4-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-(oxan-4-yl)-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide (PubChem CID 139293659) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is N-methyl-N-(oxan-4-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-(oxan-4-yl)-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
PubChem CID139293659
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC NameN-methyl-N-(oxan-4-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)C1CCOCC1
InChIInChI=1S/C20H22F3N3O2S/c1-25(12-4-6-28-7-5-12)17(27)9-15-16-8-11(10-26(16)20(29)24-15)18-13(21)2-3-14(22)19(18)23/h2-3,11-12H,4-10H2,1H3,(H,24,29)/t11-/m0/s1
InChIKeyYFFUEGANAGHEFN-NSHDSACASA-N
XLogP3.48
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxan-4-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-(oxan-4-yl)-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide (CID 139293659) is N-methyl-N-(oxan-4-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-(oxan-4-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-(oxan-4-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)C1CCOCC1.
What is the InChIKey of N-methyl-N-(oxan-4-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 YFFUEGANAGHEFN-NSHDSACASA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-25(12-4-6-28-7-5-12)17(27)9-15-16-8-11(10-26(16)20(29)24-15)18-13(21)2-3-14(22)19(18)23/h2-3,11-12H,4-10H2,1H3,(H,24,29)/t11-/m0/s1.
What are the key properties of N-methyl-N-(oxan-4-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-(oxan-4-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 425.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-4-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 139293659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).