(5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone

C15H17BrN3OS+ — CID 9180582

IUPAC(5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C15H16BrN3OS/c16-14-7-13(8-17-9-14)15(20)19-4-2-18(3-5-19)10-12-1-6-21-11-12/h1,6-9,11H,2-5,10H2/p+1
InChIKeyQFQJKYMOYJCUIG-UHFFFAOYSA-O
MW367.29 g/mol
LogP1.45
Rot. Bonds3

About (5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9180582) has the molecular formula C15H17BrN3OS+ and a molecular weight of 367.29 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9180582
Molecular FormulaC15H17BrN3OS+
Molecular Weight367.29 g/mol
Exact Mass366.03
IUPAC Name(5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C15H16BrN3OS/c16-14-7-13(8-17-9-14)15(20)19-4-2-18(3-5-19)10-12-1-6-21-11-12/h1,6-9,11H,2-5,10H2/p+1
InChIKeyQFQJKYMOYJCUIG-UHFFFAOYSA-O
XLogP1.45
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226069
(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642811
(5-hydroxy-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 63859905
N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide
CID 9180500
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180908
2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
CID 9181394
[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9181974
[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9181661
(5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43393801
(5-bromo-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669648
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
(5-bromo-3-pyridinyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 62229980

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9180582) is (5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1cncc(Br)c1)N1CC[NH+](Cc2ccsc2)CC1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is QFQJKYMOYJCUIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16BrN3OS/c16-14-7-13(8-17-9-14)15(20)19-4-2-18(3-5-19)10-12-1-6-21-11-12/h1,6-9,11H,2-5,10H2/p+1.
What are the key properties of (5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 367.29 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9180582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).