[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone

C30H25BrN8OS — CID 167742938

IUPAC[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone
SMILESO=C(c1cccc(-n2cc(Cn3ccnc3-c3cccs3)nn2)c1)N1CCN(c2nccc3c(Br)cccc23)CC1
InChIInChI=1S/C30H25BrN8OS/c31-26-7-2-6-25-24(26)9-10-32-28(25)36-13-15-37(16-14-36)30(40)21-4-1-5-23(18-21)39-20-22(34-35-39)19-38-12-11-33-29(38)27-8-3-17-41-27/h1-12,17-18,20H,13-16,19H2
InChIKeyXSHHZAHXYUXDQE-UHFFFAOYSA-N
MW625.56 g/mol
LogP5.51
Rot. Bonds6

About [4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone

[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone (PubChem CID 167742938) has the molecular formula C30H25BrN8OS and a molecular weight of 625.56 g/mol. Its IUPAC name is [4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone
PubChem CID167742938
Molecular FormulaC30H25BrN8OS
Molecular Weight625.56 g/mol
Exact Mass624.11
IUPAC Name[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone
SMILESO=C(c1cccc(-n2cc(Cn3ccnc3-c3cccs3)nn2)c1)N1CCN(c2nccc3c(Br)cccc23)CC1
InChIInChI=1S/C30H25BrN8OS/c31-26-7-2-6-25-24(26)9-10-32-28(25)36-13-15-37(16-14-36)30(40)21-4-1-5-23(18-21)39-20-22(34-35-39)19-38-12-11-33-29(38)27-8-3-17-41-27/h1-12,17-18,20H,13-16,19H2
InChIKeyXSHHZAHXYUXDQE-UHFFFAOYSA-N
XLogP5.51
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

1-methyl-4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazole
CID 103931151
(4-phenylpiperazin-1-yl)-(2-thiophen-2-yl-4-pyridinyl)methanone
CID 53036756
N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide
CID 166344426
[3-[4-(5-bromoisoquinolin-1-yl)piperazine-1-carbonyl]phenyl]-[4-[4-[(4-chloro-2-fluorophenyl)-hydroxymethyl]triazol-1-yl]piperidin-1-yl]methanone
CID 166353373
(4-pyrimidin-2-ylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 26519874
(2,3-dithiophen-2-ylquinoxalin-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 129254431
5-[(2-thiophen-2-ylimidazol-1-yl)methyl]-1,2-oxazole-3-carbohydrazide
CID 63582424
2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55513436
1-[(2,6-dimethylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 115917901
(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17495791
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814687
1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole
CID 116621533

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone?
The IUPAC name of [4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone (CID 167742938) is [4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone.
What is the SMILES notation for [4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone?
The canonical SMILES for [4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone is O=C(c1cccc(-n2cc(Cn3ccnc3-c3cccs3)nn2)c1)N1CCN(c2nccc3c(Br)cccc23)CC1.
What is the InChIKey of [4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone?
The InChIKey is XSHHZAHXYUXDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN8OS/c31-26-7-2-6-25-24(26)9-10-32-28(25)36-13-15-37(16-14-36)30(40)21-4-1-5-23(18-21)39-20-22(34-35-39)19-38-12-11-33-29(38)27-8-3-17-41-27/h1-12,17-18,20H,13-16,19H2.
What are the key properties of [4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone?
[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone has a molecular weight of 625.56 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]-[3-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]phenyl]methanone is sourced from PubChem (CID 167742938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).