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

C19H20F3N3O2S — CID 139294258

IUPACN-(oxan-4-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)NC1CCOCC1
InChIInChI=1S/C19H20F3N3O2S/c20-12-1-2-13(21)18(22)17(12)10-7-15-14(24-19(28)25(15)9-10)8-16(26)23-11-3-5-27-6-4-11/h1-2,10-11H,3-9H2,(H,23,26)(H,24,28)/t10-/m0/s1
InChIKeyPLKXUEJTUXXZJL-JTQLQIEISA-N
MW411.45 g/mol
LogP3.14
Rot. Bonds4

About 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-(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 139294258) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 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-(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 CID139294258
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC NameN-(oxan-4-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)NC1CCOCC1
InChIInChI=1S/C19H20F3N3O2S/c20-12-1-2-13(21)18(22)17(12)10-7-15-14(24-19(28)25(15)9-10)8-16(26)23-11-3-5-27-6-4-11/h1-2,10-11H,3-9H2,(H,23,26)(H,24,28)/t10-/m0/s1
InChIKeyPLKXUEJTUXXZJL-JTQLQIEISA-N
XLogP3.14
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of 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-(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 139294258) is 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-(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-(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 O=C(Cc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(F)c1F)C2)NC1CCOCC1.
What is the InChIKey of 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 PLKXUEJTUXXZJL-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c20-12-1-2-13(21)18(22)17(12)10-7-15-14(24-19(28)25(15)9-10)8-16(26)23-11-3-5-27-6-4-11/h1-2,10-11H,3-9H2,(H,23,26)(H,24,28)/t10-/m0/s1.
What are the key properties of 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-(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 411.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 139294258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).