tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate

C27H38N4O2S — CID 90307457

IUPACtert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate
SMILESCCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2c1Nc1ccc(N(CC)CC)cc1S2
InChIInChI=1S/C27H38N4O2S/c1-7-19-16-21(30-12-14-31(15-13-30)26(32)33-27(4,5)6)18-24-25(19)28-22-11-10-20(17-23(22)34-24)29(8-2)9-3/h10-11,16-18,28H,7-9,12-15H2,1-6H3
InChIKeyKQEXYODZNLPJOK-UHFFFAOYSA-N
MW482.69 g/mol
LogP6.36
Rot. Bonds5

About tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate (PubChem CID 90307457) has the molecular formula C27H38N4O2S and a molecular weight of 482.69 g/mol. Its IUPAC name is tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate
PubChem CID90307457
Molecular FormulaC27H38N4O2S
Molecular Weight482.69 g/mol
Exact Mass482.27
IUPAC Nametert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate
SMILESCCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2c1Nc1ccc(N(CC)CC)cc1S2
InChIInChI=1S/C27H38N4O2S/c1-7-19-16-21(30-12-14-31(15-13-30)26(32)33-27(4,5)6)18-24-25(19)28-22-11-10-20(17-23(22)34-24)29(8-2)9-3/h10-11,16-18,28H,7-9,12-15H2,1-6H3
InChIKeyKQEXYODZNLPJOK-UHFFFAOYSA-N
XLogP6.36
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate
CID 66562440
tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide
CID 67972198
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304
1-ethyl-3-methyl-7-piperazin-1-yl-10H-phenothiazine
CID 90320836
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-[3-[ethyl(pyrrolidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 69299577
tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate
CID 20680470
tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate
CID 68617399
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
[9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide
CID 88536703
tert-butyl 4-(7-fluoro-1H-indazol-5-yl)piperazine-1-carboxylate
CID 168902473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate (CID 90307457) is tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate is CCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2c1Nc1ccc(N(CC)CC)cc1S2.
What is the InChIKey of tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate?
The InChIKey is KQEXYODZNLPJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2S/c1-7-19-16-21(30-12-14-31(15-13-30)26(32)33-27(4,5)6)18-24-25(19)28-22-11-10-20(17-23(22)34-24)29(8-2)9-3/h10-11,16-18,28H,7-9,12-15H2,1-6H3.
What are the key properties of tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate has a molecular weight of 482.69 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90307457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).