1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone

C21H21N5O2S — CID 52907416

IUPAC1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3csc(Nc4ccccn4)n3)CC2)cc1
InChIInChI=1S/C21H21N5O2S/c1-15(27)16-5-7-17(8-6-16)25-10-12-26(13-11-25)20(28)18-14-29-21(23-18)24-19-4-2-3-9-22-19/h2-9,14H,10-13H2,1H3,(H,22,23,24)
InChIKeyCUCAKDNWIMENTM-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.45
Rot. Bonds5

About 1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 52907416) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID52907416
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3csc(Nc4ccccn4)n3)CC2)cc1
InChIInChI=1S/C21H21N5O2S/c1-15(27)16-5-7-17(8-6-16)25-10-12-26(13-11-25)20(28)18-14-29-21(23-18)24-19-4-2-3-9-22-19/h2-9,14H,10-13H2,1H3,(H,22,23,24)
InChIKeyCUCAKDNWIMENTM-UHFFFAOYSA-N
XLogP3.45
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 52907416) is 1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3csc(Nc4ccccn4)n3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is CUCAKDNWIMENTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-15(27)16-5-7-17(8-6-16)25-10-12-26(13-11-25)20(28)18-14-29-21(23-18)24-19-4-2-3-9-22-19/h2-9,14H,10-13H2,1H3,(H,22,23,24).
What are the key properties of 1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 407.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(pyridin-2-ylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 52907416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).