[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone

C25H19BrN4OS2 — CID 43981742

IUPAC[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C25H19BrN4OS2/c26-16-7-8-20-23(14-16)33-25(28-20)30-11-9-29(10-12-30)24(31)18-15-21(22-6-3-13-32-22)27-19-5-2-1-4-17(18)19/h1-8,13-15H,9-12H2
InChIKeyILXNLKRTNLPUCN-UHFFFAOYSA-N
MW535.49 g/mol
LogP6.30
Rot. Bonds3

About [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone

[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone (PubChem CID 43981742) has the molecular formula C25H19BrN4OS2 and a molecular weight of 535.49 g/mol. Its IUPAC name is [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
PubChem CID43981742
Molecular FormulaC25H19BrN4OS2
Molecular Weight535.49 g/mol
Exact Mass534.02
IUPAC Name[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C25H19BrN4OS2/c26-16-7-8-20-23(14-16)33-25(28-20)30-11-9-29(10-12-30)24(31)18-15-21(22-6-3-13-32-22)27-19-5-2-1-4-17(18)19/h1-8,13-15H,9-12H2
InChIKeyILXNLKRTNLPUCN-UHFFFAOYSA-N
XLogP6.30
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone?
The IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone (CID 43981742) is [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone.
What is the SMILES notation for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone?
The canonical SMILES for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone is O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(c2nc3ccc(Br)cc3s2)CC1.
What is the InChIKey of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone?
The InChIKey is ILXNLKRTNLPUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4OS2/c26-16-7-8-20-23(14-16)33-25(28-20)30-11-9-29(10-12-30)24(31)18-15-21(22-6-3-13-32-22)27-19-5-2-1-4-17(18)19/h1-8,13-15H,9-12H2.
What are the key properties of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone?
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone has a molecular weight of 535.49 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone is sourced from PubChem (CID 43981742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).