N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline

C45H44F2N8O3S2 — CID 158890953

IUPACN-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC(=O)Nc1ncc(S(=O)(=O)N2CCc3cccc(-c4cncn4CCc4ccc(F)cc4)c3C2)s1.Fc1ccc(CCn2cncc2-c2cccc3c2CNCC3)cc1
InChIInChI=1S/C25H24FN5O3S2.C20H20FN3/c1-17(32)29-25-28-14-24(35-25)36(33,34)31-12-10-19-3-2-4-21(22(19)15-31)23-13-27-16-30(23)11-9-18-5-7-20(26)8-6-18;21-17-6-4-15(5-7-17)9-11-24-14-23-13-20(24)18-3-1-2-16-8-10-22-12-19(16)18/h2-8,13-14,16H,9-12,15H2,1H3,(H,28,29,32);1-7,13-14,22H,8-12H2
InChIKeyJEFPFPCNDYOMMG-UHFFFAOYSA-N
MW847.03 g/mol
LogP7.67
Rot. Bonds11

About N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline

N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 158890953) has the molecular formula C45H44F2N8O3S2 and a molecular weight of 847.03 g/mol. Its IUPAC name is N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound NameN-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID158890953
Molecular FormulaC45H44F2N8O3S2
Molecular Weight847.03 g/mol
Exact Mass846.29
IUPAC NameN-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC(=O)Nc1ncc(S(=O)(=O)N2CCc3cccc(-c4cncn4CCc4ccc(F)cc4)c3C2)s1.Fc1ccc(CCn2cncc2-c2cccc3c2CNCC3)cc1
InChIInChI=1S/C25H24FN5O3S2.C20H20FN3/c1-17(32)29-25-28-14-24(35-25)36(33,34)31-12-10-19-3-2-4-21(22(19)15-31)23-13-27-16-30(23)11-9-18-5-7-20(26)8-6-18;21-17-6-4-15(5-7-17)9-11-24-14-23-13-20(24)18-3-1-2-16-8-10-22-12-19(16)18/h2-8,13-14,16H,9-12,15H2,1H3,(H,28,29,32);1-7,13-14,22H,8-12H2
InChIKeyJEFPFPCNDYOMMG-UHFFFAOYSA-N
XLogP7.67
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.03
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline (CID 158890953) is N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline is CC(=O)Nc1ncc(S(=O)(=O)N2CCc3cccc(-c4cncn4CCc4ccc(F)cc4)c3C2)s1.Fc1ccc(CCn2cncc2-c2cccc3c2CNCC3)cc1.
What is the InChIKey of N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JEFPFPCNDYOMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S2.C20H20FN3/c1-17(32)29-25-28-14-24(35-25)36(33,34)31-12-10-19-3-2-4-21(22(19)15-31)23-13-27-16-30(23)11-9-18-5-7-20(26)8-6-18;21-17-6-4-15(5-7-17)9-11-24-14-23-13-20(24)18-3-1-2-16-8-10-22-12-19(16)18/h2-8,13-14,16H,9-12,15H2,1H3,(H,28,29,32);1-7,13-14,22H,8-12H2.
What are the key properties of N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline?
N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 847.03 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide;8-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 158890953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).