3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one

C28H28BrN5OS — CID 58415440

IUPAC3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nc(CN2CCN(C(=O)CCC3(c4ccc(Br)cc4)c4ccccc4-c4nccn43)CC2)cs1
InChIInChI=1S/C28H28BrN5OS/c1-20-31-23(19-36-20)18-32-14-16-33(17-15-32)26(35)10-11-28(21-6-8-22(29)9-7-21)25-5-3-2-4-24(25)27-30-12-13-34(27)28/h2-9,12-13,19H,10-11,14-18H2,1H3
InChIKeyJOGYOLAWASIREH-UHFFFAOYSA-N
MW562.54 g/mol
LogP5.31
Rot. Bonds6

About 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one

3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 58415440) has the molecular formula C28H28BrN5OS and a molecular weight of 562.54 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID58415440
Molecular FormulaC28H28BrN5OS
Molecular Weight562.54 g/mol
Exact Mass561.12
IUPAC Name3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nc(CN2CCN(C(=O)CCC3(c4ccc(Br)cc4)c4ccccc4-c4nccn43)CC2)cs1
InChIInChI=1S/C28H28BrN5OS/c1-20-31-23(19-36-20)18-32-14-16-33(17-15-32)26(35)10-11-28(21-6-8-22(29)9-7-21)25-5-3-2-4-24(25)27-30-12-13-34(27)28/h2-9,12-13,19H,10-11,14-18H2,1H3
InChIKeyJOGYOLAWASIREH-UHFFFAOYSA-N
XLogP5.31
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 58415614
[1-(4-bromophenyl)cyclobutyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55685500
3-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54875385
4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 55683830
5-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60948305
1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
CID 58415480
3-(2-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 23875673
4-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 79205083
2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-N-(2-methylbutan-2-yl)acetamide
CID 58415510
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30889557
3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120983008
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119112229

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 58415440) is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one is Cc1nc(CN2CCN(C(=O)CCC3(c4ccc(Br)cc4)c4ccccc4-c4nccn43)CC2)cs1.
What is the InChIKey of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is JOGYOLAWASIREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN5OS/c1-20-31-23(19-36-20)18-32-14-16-33(17-15-32)26(35)10-11-28(21-6-8-22(29)9-7-21)25-5-3-2-4-24(25)27-30-12-13-34(27)28/h2-9,12-13,19H,10-11,14-18H2,1H3.
What are the key properties of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 562.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58415440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).