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

C25H25ClN4OS — CID 16681816

IUPAC2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide chloride
SMILESCc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(C)cc4)n4c3CCC4)n2)cc1.[Cl-]
InChIInChI=1S/C25H24N4OS.ClH/c1-17-5-9-19(10-6-17)21-16-31-25(26-21)27-23(30)15-28-14-22(29-13-3-4-24(28)29)20-11-7-18(2)8-12-20;/h5-12,14,16H,3-4,13,15H2,1-2H3;1H
InChIKeyODQVNEZPEVMABT-UHFFFAOYSA-N
MW465.02 g/mol
LogP1.77
Rot. Bonds5

About 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-methylphenyl)-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-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide chloride (PubChem CID 16681816) has the molecular formula C25H25ClN4OS and a molecular weight of 465.02 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-(4-methylphenyl)-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-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide chloride
PubChem CID16681816
Molecular FormulaC25H25ClN4OS
Molecular Weight465.02 g/mol
Exact Mass464.14
IUPAC Name2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide chloride
SMILESCc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(C)cc4)n4c3CCC4)n2)cc1.[Cl-]
InChIInChI=1S/C25H24N4OS.ClH/c1-17-5-9-19(10-6-17)21-16-31-25(26-21)27-23(30)15-28-14-22(29-13-3-4-24(28)29)20-11-7-18(2)8-12-20;/h5-12,14,16H,3-4,13,15H2,1-2H3;1H
InChIKeyODQVNEZPEVMABT-UHFFFAOYSA-N
XLogP1.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 51.77
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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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-(4-methylphenyl)-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-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide chloride (CID 16681816) is 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-[4-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide chloride is Cc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(C)cc4)n4c3CCC4)n2)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-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide chloride?
The InChIKey is ODQVNEZPEVMABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS.ClH/c1-17-5-9-19(10-6-17)21-16-31-25(26-21)27-23(30)15-28-14-22(29-13-3-4-24(28)29)20-11-7-18(2)8-12-20;/h5-12,14,16H,3-4,13,15H2,1-2H3;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-(4-methylphenyl)-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-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide chloride has a molecular weight of 465.02 g/mol, XLogP of 1.77, 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-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide chloride is sourced from PubChem (CID 16681816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).