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

C21H20BrN5O2S2 — CID 10301519

IUPAC1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cccc(Br)n4)s3)c2)CC1
InChIInChI=1S/C21H20BrN5O2S2/c1-14(28)26-8-10-27(11-9-26)20(29)15-4-2-5-16(12-15)30-19-13-23-21(31-19)25-18-7-3-6-17(22)24-18/h2-7,12-13H,8-11H2,1H3,(H,23,24,25)
InChIKeyMUXBCOWHOKDKRR-UHFFFAOYSA-N
MW518.46 g/mol
LogP4.50
Rot. Bonds5

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

1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 10301519) has the molecular formula C21H20BrN5O2S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
PubChem CID10301519
Molecular FormulaC21H20BrN5O2S2
Molecular Weight518.46 g/mol
Exact Mass517.02
IUPAC Name1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cccc(Br)n4)s3)c2)CC1
InChIInChI=1S/C21H20BrN5O2S2/c1-14(28)26-8-10-27(11-9-26)20(29)15-4-2-5-16(12-15)30-19-13-23-21(31-19)25-18-7-3-6-17(22)24-18/h2-7,12-13H,8-11H2,1H3,(H,23,24,25)
InChIKeyMUXBCOWHOKDKRR-UHFFFAOYSA-N
XLogP4.50
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone (CID 10301519) is 1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cccc(Br)n4)s3)c2)CC1.
What is the InChIKey of 1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is MUXBCOWHOKDKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2S2/c1-14(28)26-8-10-27(11-9-26)20(29)15-4-2-5-16(12-15)30-19-13-23-21(31-19)25-18-7-3-6-17(22)24-18/h2-7,12-13H,8-11H2,1H3,(H,23,24,25).
What are the key properties of 1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?
1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 518.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10301519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).