2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide

C28H24N6OS — CID 42982367

IUPAC2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CSc3nc4ccccc4c4nc5ccccc5n34)c2C)cc1
InChIInChI=1S/C28H24N6OS/c1-17-12-14-20(15-13-17)34-19(3)26(18(2)32-34)31-25(35)16-36-28-30-22-9-5-4-8-21(22)27-29-23-10-6-7-11-24(23)33(27)28/h4-15H,16H2,1-3H3,(H,31,35)
InChIKeyBYSPCIBNKXJSRE-UHFFFAOYSA-N
MW492.61 g/mol
LogP5.88
Rot. Bonds5

About 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide

2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide (PubChem CID 42982367) has the molecular formula C28H24N6OS and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
PubChem CID42982367
Molecular FormulaC28H24N6OS
Molecular Weight492.61 g/mol
Exact Mass492.17
IUPAC Name2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CSc3nc4ccccc4c4nc5ccccc5n34)c2C)cc1
InChIInChI=1S/C28H24N6OS/c1-17-12-14-20(15-13-17)34-19(3)26(18(2)32-34)31-25(35)16-36-28-30-22-9-5-4-8-21(22)27-29-23-10-6-7-11-24(23)33(27)28/h4-15H,16H2,1-3H3,(H,31,35)
InChIKeyBYSPCIBNKXJSRE-UHFFFAOYSA-N
XLogP5.88
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528207
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16537847
2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 24659414
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(3-methylbutyl)acetamide
CID 4790109
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 34398137
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 7977450
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2,3-dichlorophenyl)acetamide
CID 3959698
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(3-ethylphenyl)acetamide
CID 5134658
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(3-chlorophenyl)acetamide
CID 2967063
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-phenylpropyl)acetamide
CID 18272930
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795374

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide (CID 42982367) is 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide is Cc1ccc(-n2nc(C)c(NC(=O)CSc3nc4ccccc4c4nc5ccccc5n34)c2C)cc1.
What is the InChIKey of 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The InChIKey is BYSPCIBNKXJSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6OS/c1-17-12-14-20(15-13-17)34-19(3)26(18(2)32-34)31-25(35)16-36-28-30-22-9-5-4-8-21(22)27-29-23-10-6-7-11-24(23)33(27)28/h4-15H,16H2,1-3H3,(H,31,35).
What are the key properties of 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide has a molecular weight of 492.61 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 42982367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).