(6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride

C21H27ClF3N3OS — CID 162717785

IUPAC(6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
SMILESCN(CCCc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(F)c1F)C2)C1CCOCC1.Cl
InChIInChI=1S/C21H26F3N3OS.ClH/c1-26(14-6-9-28-10-7-14)8-2-3-17-18-11-13(12-27(18)21(29)25-17)19-15(22)4-5-16(23)20(19)24;/h4-5,13-14H,2-3,6-12H2,1H3,(H,25,29);1H/t13-;/m0./s1
InChIKeyZQTNNHLNEFDIOT-ZOWNYOTGSA-N
MW461.98 g/mol
LogP4.77
Rot. Bonds6

About (6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride

(6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride (PubChem CID 162717785) has the molecular formula C21H27ClF3N3OS and a molecular weight of 461.98 g/mol. Its IUPAC name is (6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride.

Molecular Properties

Compound Name(6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
PubChem CID162717785
Molecular FormulaC21H27ClF3N3OS
Molecular Weight461.98 g/mol
Exact Mass461.15
IUPAC Name(6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
SMILESCN(CCCc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(F)c1F)C2)C1CCOCC1.Cl
InChIInChI=1S/C21H26F3N3OS.ClH/c1-26(14-6-9-28-10-7-14)8-2-3-17-18-11-13(12-27(18)21(29)25-17)19-15(22)4-5-16(23)20(19)24;/h4-5,13-14H,2-3,6-12H2,1H3,(H,25,29);1H/t13-;/m0./s1
InChIKeyZQTNNHLNEFDIOT-ZOWNYOTGSA-N
XLogP4.77
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 54.77
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

(6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
CID 162717788
2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide
CID 139293555
N-[[(2S)-oxolan-2-yl]methyl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 154638397
2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 139294546
2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-ylmethyl)acetamide
CID 154638458
1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 134368146
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 138682649
2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxocyclopentyl)acetamide
CID 139294164
3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxan-3-yl]propanamide
CID 139293646
N-[2-(4-chlorophenyl)ethyl]-N-methyloxan-4-amine
CID 56860101
1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone
CID 139293260
N'-methyl-N'-(oxan-4-yl)butane-1,4-diamine
CID 43610795

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride?
The IUPAC name of (6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride (CID 162717785) is (6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride.
What is the SMILES notation for (6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride?
The canonical SMILES for (6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride is CN(CCCc1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(F)c1F)C2)C1CCOCC1.Cl.
What is the InChIKey of (6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride?
The InChIKey is ZQTNNHLNEFDIOT-ZOWNYOTGSA-N. The full InChI is InChI=1S/C21H26F3N3OS.ClH/c1-26(14-6-9-28-10-7-14)8-2-3-17-18-11-13(12-27(18)21(29)25-17)19-15(22)4-5-16(23)20(19)24;/h4-5,13-14H,2-3,6-12H2,1H3,(H,25,29);1H/t13-;/m0./s1.
What are the key properties of (6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride?
(6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride has a molecular weight of 461.98 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[3-[methyl(oxan-4-yl)amino]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride is sourced from PubChem (CID 162717785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).