1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid

C21H19BrN4O4S2 — CID 20635263

IUPAC1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)CC1
InChIInChI=1S/C21H19BrN4O4S2/c22-16-2-1-3-17(24-16)25-21-23-11-18(32-21)31-13-4-5-15(27)14(10-13)19(28)26-8-6-12(7-9-26)20(29)30/h1-5,10-12,27H,6-9H2,(H,29,30)(H,23,24,25)
InChIKeyCLFOIXVUUDBDGI-UHFFFAOYSA-N
MW535.45 g/mol
LogP4.84
Rot. Bonds6

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

1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid (PubChem CID 20635263) has the molecular formula C21H19BrN4O4S2 and a molecular weight of 535.45 g/mol. Its IUPAC name is 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
PubChem CID20635263
Molecular FormulaC21H19BrN4O4S2
Molecular Weight535.45 g/mol
Exact Mass534.00
IUPAC Name1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)CC1
InChIInChI=1S/C21H19BrN4O4S2/c22-16-2-1-3-17(24-16)25-21-23-11-18(32-21)31-13-4-5-15(27)14(10-13)19(28)26-8-6-12(7-9-26)20(29)30/h1-5,10-12,27H,6-9H2,(H,29,30)(H,23,24,25)
InChIKeyCLFOIXVUUDBDGI-UHFFFAOYSA-N
XLogP4.84
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid (CID 20635263) is 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)CC1.
What is the InChIKey of 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid?
The InChIKey is CLFOIXVUUDBDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4S2/c22-16-2-1-3-17(24-16)25-21-23-11-18(32-21)31-13-4-5-15(27)14(10-13)19(28)26-8-6-12(7-9-26)20(29)30/h1-5,10-12,27H,6-9H2,(H,29,30)(H,23,24,25).
What are the key properties of 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid?
1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid has a molecular weight of 535.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20635263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).