(6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione

C21H26F3N3OS — CID 139294255

IUPAC(6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
SMILESCn1c(CCNCC2CCOCC2)c2n(c1=S)C[C@@H](c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C21H26F3N3OS/c1-26-17(4-7-25-11-13-5-8-28-9-6-13)18-10-14(12-27(18)21(26)29)19-15(22)2-3-16(23)20(19)24/h2-3,13-14,25H,4-12H2,1H3/t14-/m0/s1
InChIKeyPTDOHPJBDBWVIV-AWEZNQCLSA-N
MW425.52 g/mol
LogP3.87
Rot. Bonds6

About (6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione

(6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione (PubChem CID 139294255) has the molecular formula C21H26F3N3OS and a molecular weight of 425.52 g/mol. Its IUPAC name is (6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name(6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
PubChem CID139294255
Molecular FormulaC21H26F3N3OS
Molecular Weight425.52 g/mol
Exact Mass425.17
IUPAC Name(6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
SMILESCn1c(CCNCC2CCOCC2)c2n(c1=S)C[C@@H](c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C21H26F3N3OS/c1-26-17(4-7-25-11-13-5-8-28-9-6-13)18-10-14(12-27(18)21(26)29)19-15(22)2-3-16(23)20(19)24/h2-3,13-14,25H,4-12H2,1H3/t14-/m0/s1
InChIKeyPTDOHPJBDBWVIV-AWEZNQCLSA-N
XLogP3.87
TPSA31.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of (6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione (CID 139294255) is (6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for (6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for (6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione is Cn1c(CCNCC2CCOCC2)c2n(c1=S)C[C@@H](c1c(F)ccc(F)c1F)C2.
What is the InChIKey of (6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is PTDOHPJBDBWVIV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26F3N3OS/c1-26-17(4-7-25-11-13-5-8-28-9-6-13)18-10-14(12-27(18)21(26)29)19-15(22)2-3-16(23)20(19)24/h2-3,13-14,25H,4-12H2,1H3/t14-/m0/s1.
What are the key properties of (6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
(6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 425.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-methyl-1-[2-(oxan-4-ylmethylamino)ethyl]-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 139294255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).