ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate

C24H30N2O4S2 — CID 90259331

IUPACethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(S(C)(=O)=O)cc32)CC1
InChIInChI=1S/C24H30N2O4S2/c1-3-30-24(27)18-11-15-25(16-12-18)13-6-14-26-20-7-4-5-8-22(20)31-23-10-9-19(17-21(23)26)32(2,28)29/h4-5,7-10,17-18H,3,6,11-16H2,1-2H3
InChIKeyBCFMALPEONIXOJ-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.36
Rot. Bonds7

About ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate

ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate (PubChem CID 90259331) has the molecular formula C24H30N2O4S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate
PubChem CID90259331
Molecular FormulaC24H30N2O4S2
Molecular Weight474.65 g/mol
Exact Mass474.16
IUPAC Nameethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(S(C)(=O)=O)cc32)CC1
InChIInChI=1S/C24H30N2O4S2/c1-3-30-24(27)18-11-15-25(16-12-18)13-6-14-26-20-7-4-5-8-22(20)31-23-10-9-19(17-21(23)26)32(2,28)29/h4-5,7-10,17-18H,3,6,11-16H2,1-2H3
InChIKeyBCFMALPEONIXOJ-UHFFFAOYSA-N
XLogP4.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Metopimazine
CID 26388
Pipotiazine Palmitate
CID 37767
Ethyl 1-[2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-4-carboxylate
CID 16001582
1-[(4-Acetyl-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonyl]isonipecotic acid ethyl ester
CID 22550660
Metopimazine Acid
CID 46782362
ethyl 1-[(3-hydroxy-2H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxylate
CID 22550005
ethyl 1-[3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoyl]piperidine-4-carboxylate
CID 22551748
Ethyl 1-[(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-YL)sulfonyl]piperidine-4-carboxylate
CID 22550129
Ethyl 1-(10H-phenothiazine-10-carbonyl)piperidine-4-carboxylate
CID 988584
1-Oxo-4-(tetrahydropyran-4-ylmethyl)-1,2,3,4-tetrahydro-1lambda4-benzo[1,4]thiazine-7-sulfonic acid
CID 121429411
2-[1-[3-[2-(Dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate
CID 67474844
2-[1-[3-[2-(Dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl 2,2,4-trimethylpentanoate
CID 144027505

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate (CID 90259331) is ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(S(C)(=O)=O)cc32)CC1.
What is the InChIKey of ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate?
The InChIKey is BCFMALPEONIXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S2/c1-3-30-24(27)18-11-15-25(16-12-18)13-6-14-26-20-7-4-5-8-22(20)31-23-10-9-19(17-21(23)26)32(2,28)29/h4-5,7-10,17-18H,3,6,11-16H2,1-2H3.
What are the key properties of ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate?
ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate has a molecular weight of 474.65 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylate is sourced from PubChem (CID 90259331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).