1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone

C21H20BrN5O3S2 — CID 20635249

IUPAC1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)CC1
InChIInChI=1S/C21H20BrN5O3S2/c1-13(28)26-7-9-27(10-8-26)20(30)15-11-14(5-6-16(15)29)31-19-12-23-21(32-19)25-18-4-2-3-17(22)24-18/h2-6,11-12,29H,7-10H2,1H3,(H,23,24,25)
InChIKeyMBSUFDFTBSAUCT-UHFFFAOYSA-N
MW534.46 g/mol
LogP4.21
Rot. Bonds5

About 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone

1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone (PubChem CID 20635249) has the molecular formula C21H20BrN5O3S2 and a molecular weight of 534.46 g/mol. Its IUPAC name is 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone
PubChem CID20635249
Molecular FormulaC21H20BrN5O3S2
Molecular Weight534.46 g/mol
Exact Mass533.02
IUPAC Name1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)CC1
InChIInChI=1S/C21H20BrN5O3S2/c1-13(28)26-7-9-27(10-8-26)20(30)15-11-14(5-6-16(15)29)31-19-12-23-21(32-19)25-18-4-2-3-17(22)24-18/h2-6,11-12,29H,7-10H2,1H3,(H,23,24,25)
InChIKeyMBSUFDFTBSAUCT-UHFFFAOYSA-N
XLogP4.21
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone (CID 20635249) is 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)CC1.
What is the InChIKey of 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone?
The InChIKey is MBSUFDFTBSAUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3S2/c1-13(28)26-7-9-27(10-8-26)20(30)15-11-14(5-6-16(15)29)31-19-12-23-21(32-19)25-18-4-2-3-17(22)24-18/h2-6,11-12,29H,7-10H2,1H3,(H,23,24,25).
What are the key properties of 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone?
1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone has a molecular weight of 534.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20635249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).