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

C22H23BrN6O2S2 — CID 25032700

IUPAC2-amino-1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone
SMILESCc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)CN)CC1
InChIInChI=1S/C22H23BrN6O2S2/c1-14-5-6-15(11-16(14)21(31)29-9-7-28(8-10-29)19(30)12-24)32-20-13-25-22(33-20)27-18-4-2-3-17(23)26-18/h2-6,11,13H,7-10,12,24H2,1H3,(H,25,26,27)
InChIKeyKVPNOQAXVUMKFJ-UHFFFAOYSA-N
MW547.50 g/mol
LogP3.75
Rot. Bonds6

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

2-amino-1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone (PubChem CID 25032700) has the molecular formula C22H23BrN6O2S2 and a molecular weight of 547.50 g/mol. Its IUPAC name is 2-amino-1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone
PubChem CID25032700
Molecular FormulaC22H23BrN6O2S2
Molecular Weight547.50 g/mol
Exact Mass546.05
IUPAC Name2-amino-1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone
SMILESCc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)CN)CC1
InChIInChI=1S/C22H23BrN6O2S2/c1-14-5-6-15(11-16(14)21(31)29-9-7-28(8-10-29)19(30)12-24)32-20-13-25-22(33-20)27-18-4-2-3-17(23)26-18/h2-6,11,13H,7-10,12,24H2,1H3,(H,25,26,27)
InChIKeyKVPNOQAXVUMKFJ-UHFFFAOYSA-N
XLogP3.75
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
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 2-amino-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 2-amino-1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone (CID 25032700) is 2-amino-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 2-amino-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 2-amino-1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone is Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)CN)CC1.
What is the InChIKey of 2-amino-1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone?
The InChIKey is KVPNOQAXVUMKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O2S2/c1-14-5-6-15(11-16(14)21(31)29-9-7-28(8-10-29)19(30)12-24)32-20-13-25-22(33-20)27-18-4-2-3-17(23)26-18/h2-6,11,13H,7-10,12,24H2,1H3,(H,25,26,27).
What are the key properties of 2-amino-1-[4-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzoyl]piperazin-1-yl]ethanone?
2-amino-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 547.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-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 25032700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).