2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride

C23H19ClF2N4OS — CID 12005764

IUPAC2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride
SMILESO=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1.[Cl-]
InChIInChI=1S/C23H18F2N4OS.ClH/c24-17-7-3-15(4-8-17)19-14-31-23(26-19)27-21(30)13-28-12-20(29-11-1-2-22(28)29)16-5-9-18(25)10-6-16;/h3-10,12,14H,1-2,11,13H2;1H
InChIKeyBKMVDCISQZWQQT-UHFFFAOYSA-N
MW472.95 g/mol
LogP1.43
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride

2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride (PubChem CID 12005764) has the molecular formula C23H19ClF2N4OS and a molecular weight of 472.95 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride
PubChem CID12005764
Molecular FormulaC23H19ClF2N4OS
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Name2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride
SMILESO=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1.[Cl-]
InChIInChI=1S/C23H18F2N4OS.ClH/c24-17-7-3-15(4-8-17)19-14-31-23(26-19)27-21(30)13-28-12-20(29-11-1-2-22(28)29)16-5-9-18(25)10-6-16;/h3-10,12,14H,1-2,11,13H2;1H
InChIKeyBKMVDCISQZWQQT-UHFFFAOYSA-N
XLogP1.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 71656663
2-[4-(4-Fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone
CID 71656844
N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
CID 71657122
2-(4-(4-Fluoro-3-methyl-phenyl)-2-phenyl-imidazol-1-yl)-1-(2-methyl-4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-ethanone
CID 71657229
US9670204, 125 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)acetamide
CID 90420931
2-(3-Benzyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(4,5-dimethyl-thiazol-2-yl)-acetamide
CID 655535
2-[(4,5-diphenyl-1H-imidazol-2-yl)thio]-N-1,3-thiazol-2-ylacetamide
CID 1248586
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CID 7151263

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride?
The IUPAC name of 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride (CID 12005764) is 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride?
The canonical SMILES for 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride is O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1.[Cl-].
What is the InChIKey of 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride?
The InChIKey is BKMVDCISQZWQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4OS.ClH/c24-17-7-3-15(4-8-17)19-14-31-23(26-19)27-21(30)13-28-12-20(29-11-1-2-22(28)29)16-5-9-18(25)10-6-16;/h3-10,12,14H,1-2,11,13H2;1H.
What are the key properties of 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride?
2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride has a molecular weight of 472.95 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide chloride is sourced from PubChem (CID 12005764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).