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

C24H23ClN4OS — CID 16745829

IUPAC2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride
SMILESCc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccccc4)cs3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C24H22N4OS.ClH/c1-17-9-11-19(12-10-17)21-14-27(23-8-5-13-28(21)23)15-22(29)26-24-25-20(16-30-24)18-6-3-2-4-7-18;/h2-4,6-7,9-12,14,16H,5,8,13,15H2,1H3;1H
InChIKeyYDTSIVMBXKYSLB-UHFFFAOYSA-N
MW451.00 g/mol
LogP1.46
Rot. Bonds5

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

2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride (PubChem CID 16745829) has the molecular formula C24H23ClN4OS and a molecular weight of 451.00 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride
PubChem CID16745829
Molecular FormulaC24H23ClN4OS
Molecular Weight451.00 g/mol
Exact Mass450.13
IUPAC Name2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride
SMILESCc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccccc4)cs3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C24H22N4OS.ClH/c1-17-9-11-19(12-10-17)21-14-27(23-8-5-13-28(21)23)15-22(29)26-24-25-20(16-30-24)18-6-3-2-4-7-18;/h2-4,6-7,9-12,14,16H,5,8,13,15H2,1H3;1H
InChIKeyYDTSIVMBXKYSLB-UHFFFAOYSA-N
XLogP1.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.00
LogP ≤ 51.46
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

N-(1,3-Benzothiazol-2-YL)-2-({1-[(4-methylphenyl)methyl]-1H-imidazol-2-YL}sulfanyl)acetamide
CID 7151039
1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone
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
N-[4-[2-[4-[(2-amino-1H-imidazol-5-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 71713910
2-(3-Benzyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(4,5-dimethyl-thiazol-2-yl)-acetamide
CID 655535
N-benzyl-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-amine
CID 800766
N-(4-methyl-1,3-thiazol-2-yl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 1080938
2-[(4,5-diphenyl-1H-imidazol-2-yl)thio]-N-1,3-thiazol-2-ylacetamide
CID 1248586
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2,2-dimethylpropanamide
CID 2997889
N-(2-methylphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-amine
CID 7066862
N-(1,3-Benzothiazol-2-YL)-2-[(1-benzyl-1H-imidazol-2-YL)sulfanyl]acetamide
CID 7150992

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride?
The IUPAC name of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride (CID 16745829) is 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride.
What is the SMILES notation for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride?
The canonical SMILES for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride is Cc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccccc4)cs3)c3n2CCC3)cc1.[Cl-].
What is the InChIKey of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride?
The InChIKey is YDTSIVMBXKYSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS.ClH/c1-17-9-11-19(12-10-17)21-14-27(23-8-5-13-28(21)23)15-22(29)26-24-25-20(16-30-24)18-6-3-2-4-7-18;/h2-4,6-7,9-12,14,16H,5,8,13,15H2,1H3;1H.
What are the key properties of 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride?
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride has a molecular weight of 451.00 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride is sourced from PubChem (CID 16745829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).