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

C22H22BrN5O2S2 — CID 10165455

IUPAC1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2C)CC1
InChIInChI=1S/C22H22BrN5O2S2/c1-14-6-7-16(12-17(14)21(30)28-10-8-27(9-11-28)15(2)29)31-20-13-24-22(32-20)26-19-5-3-4-18(23)25-19/h3-7,12-13H,8-11H2,1-2H3,(H,24,25,26)
InChIKeyWAIWXFGIIWQVMF-UHFFFAOYSA-N
MW532.49 g/mol
LogP4.81
Rot. Bonds5

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

1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone (PubChem CID 10165455) has the molecular formula C22H22BrN5O2S2 and a molecular weight of 532.49 g/mol. Its IUPAC name is 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone
PubChem CID10165455
Molecular FormulaC22H22BrN5O2S2
Molecular Weight532.49 g/mol
Exact Mass531.04
IUPAC Name1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2C)CC1
InChIInChI=1S/C22H22BrN5O2S2/c1-14-6-7-16(12-17(14)21(30)28-10-8-27(9-11-28)15(2)29)31-20-13-24-22(32-20)26-19-5-3-4-18(23)25-19/h3-7,12-13H,8-11H2,1-2H3,(H,24,25,26)
InChIKeyWAIWXFGIIWQVMF-UHFFFAOYSA-N
XLogP4.81
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 54.81
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-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone (CID 10165455) is 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]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-methylbenzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2C)CC1.
What is the InChIKey of 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone?
The InChIKey is WAIWXFGIIWQVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2S2/c1-14-6-7-16(12-17(14)21(30)28-10-8-27(9-11-28)15(2)29)31-20-13-24-22(32-20)26-19-5-3-4-18(23)25-19/h3-7,12-13H,8-11H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone?
1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone has a molecular weight of 532.49 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylbenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10165455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).