1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C22H21N5O2S — CID 66507423

IUPAC1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ncccn2)CC1)N1c2ccccc2S(=O)c2ccccc21
InChIInChI=1S/C22H21N5O2S/c28-21(16-25-12-14-26(15-13-25)22-23-10-5-11-24-22)27-17-6-1-3-8-19(17)30(29)20-9-4-2-7-18(20)27/h1-11H,12-16H2
InChIKeyKMFRTZSPZHQIHP-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.44
Rot. Bonds3

About 1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 66507423) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID66507423
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ncccn2)CC1)N1c2ccccc2S(=O)c2ccccc21
InChIInChI=1S/C22H21N5O2S/c28-21(16-25-12-14-26(15-13-25)22-23-10-5-11-24-22)27-17-6-1-3-8-19(17)30(29)20-9-4-2-7-18(20)27/h1-11H,12-16H2
InChIKeyKMFRTZSPZHQIHP-UHFFFAOYSA-N
XLogP2.44
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-morpholin-4-yl-1-(5-oxophenothiazin-10-yl)ethanone
CID 66492583
2-(4-methylpiperidin-1-yl)-1-(5-oxophenothiazin-10-yl)ethanone
CID 66507614
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate
CID 66507360
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41337436
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone
CID 66492591
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl chloride
CID 39255813
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 34160717
1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 125158129

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 66507423) is 1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ncccn2)CC1)N1c2ccccc2S(=O)c2ccccc21.
What is the InChIKey of 1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is KMFRTZSPZHQIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c28-21(16-25-12-14-26(15-13-25)22-23-10-5-11-24-22)27-17-6-1-3-8-19(17)30(29)20-9-4-2-7-18(20)27/h1-11H,12-16H2.
What are the key properties of 1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 419.51 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 66507423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).