1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone

C21H21N5O3S2 — CID 20635205

About 1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone

1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 20635205) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
• PubChem CID: 20635205
• Molecular Formula: C21H21N5O3S2
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.11
• IUPAC Name: 1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2O)CC1
• InChI: InChI=1S/C21H21N5O3S2/c1-14(27)25-8-10-26(11-9-25)20(29)16-12-15(5-6-17(16)28)30-19-13-23-21(31-19)24-18-4-2-3-7-22-18/h2-7,12-13,28H,8-11H2,1H3,(H,22,23,24)
• InChIKey: GRBPCANVVVAEQY-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.57
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone (CID 20635205) is 1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2O)CC1.

What is the InChIKey of 1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?

The InChIKey is GRBPCANVVVAEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-14(27)25-8-10-26(11-9-25)20(29)16-12-15(5-6-17(16)28)30-19-13-23-21(31-19)24-18-4-2-3-7-22-18/h2-7,12-13,28H,8-11H2,1H3,(H,22,23,24).

What are the key properties of 1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?

1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 455.57 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-hydroxy-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20635205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).