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

C21H21N5O2S2 — CID 10181704

IUPAC1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccccn4)s3)c2)CC1
InChIInChI=1S/C21H21N5O2S2/c1-15(27)25-9-11-26(12-10-25)20(28)16-5-4-6-17(13-16)29-19-14-23-21(30-19)24-18-7-2-3-8-22-18/h2-8,13-14H,9-12H2,1H3,(H,22,23,24)
InChIKeyORLXLKYURVKUJC-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.74
Rot. Bonds5

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

1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 10181704) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
PubChem CID10181704
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccccn4)s3)c2)CC1
InChIInChI=1S/C21H21N5O2S2/c1-15(27)25-9-11-26(12-10-25)20(28)16-5-4-6-17(13-16)29-19-14-23-21(30-19)24-18-7-2-3-8-22-18/h2-8,13-14H,9-12H2,1H3,(H,22,23,24)
InChIKeyORLXLKYURVKUJC-UHFFFAOYSA-N
XLogP3.74
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone (CID 10181704) is 1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccccn4)s3)c2)CC1.
What is the InChIKey of 1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is ORLXLKYURVKUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-15(27)25-9-11-26(12-10-25)20(28)16-5-4-6-17(13-16)29-19-14-23-21(30-19)24-18-7-2-3-8-22-18/h2-8,13-14H,9-12H2,1H3,(H,22,23,24).
What are the key properties of 1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?
1-[4-[3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 439.57 g/mol, XLogP of 3.74, 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-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10181704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).