ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate

C21H23N3O4S — CID 66507360

IUPACethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2c3ccccc3S(=O)c3ccccc32)CC1
InChIInChI=1S/C21H23N3O4S/c1-2-28-21(26)23-13-11-22(12-14-23)15-20(25)24-16-7-3-5-9-18(16)29(27)19-10-6-4-8-17(19)24/h3-10H,2,11-15H2,1H3
InChIKeyPJDBIPYLPRLEKC-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.61
Rot. Bonds3

About ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate

ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate (PubChem CID 66507360) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate
PubChem CID66507360
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Nameethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2c3ccccc3S(=O)c3ccccc32)CC1
InChIInChI=1S/C21H23N3O4S/c1-2-28-21(26)23-13-11-22(12-14-23)15-20(25)24-16-7-3-5-9-18(16)29(27)19-10-6-4-8-17(19)24/h3-10H,2,11-15H2,1H3
InChIKeyPJDBIPYLPRLEKC-UHFFFAOYSA-N
XLogP2.61
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-oxophenothiazin-10-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 66507423
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone
CID 66492591
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate
CID 8544935
ethyl 4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazine-1-carboxylate
CID 8932163
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
ethyl 4-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 46665939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate (CID 66507360) is ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2c3ccccc3S(=O)c3ccccc32)CC1.
What is the InChIKey of ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is PJDBIPYLPRLEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-28-21(26)23-13-11-22(12-14-23)15-20(25)24-16-7-3-5-9-18(16)29(27)19-10-6-4-8-17(19)24/h3-10H,2,11-15H2,1H3.
What are the key properties of ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate?
ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-oxo-2-(5-oxophenothiazin-10-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 66507360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).