2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate

C23H28ClN3O3S — CID 130177451

IUPAC2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
SMILESCOCCOC(=O)N1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H28ClN3O3S/c1-29-15-16-30-23(28)26-13-11-25(12-14-26)9-4-10-27-19-5-2-3-6-21(19)31-22-8-7-18(24)17-20(22)27/h2-3,5-8,17H,4,9-16H2,1H3
InChIKeyMZSKNVYLYIPTHY-UHFFFAOYSA-N
MW462.02 g/mol
LogP4.73
Rot. Bonds7

About 2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate

2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate (PubChem CID 130177451) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is 2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
PubChem CID130177451
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
SMILESCOCCOC(=O)N1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H28ClN3O3S/c1-29-15-16-30-23(28)26-13-11-25(12-14-26)9-4-10-27-19-5-2-3-6-21(19)31-22-8-7-18(24)17-20(22)27/h2-3,5-8,17H,4,9-16H2,1H3
InChIKeyMZSKNVYLYIPTHY-UHFFFAOYSA-N
XLogP4.73
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177397
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine
CID 18787839
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine
CID 130178303
2-chloro-10-[3-[4-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropyl]piperazin-1-yl]propyl]phenothiazine
CID 130178291
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6737214
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;pentanoate
CID 131740566
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
CID 135356066
2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate (CID 130177451) is 2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate is COCCOC(=O)N1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate?
The InChIKey is MZSKNVYLYIPTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c1-29-15-16-30-23(28)26-13-11-25(12-14-26)9-4-10-27-19-5-2-3-6-21(19)31-22-8-7-18(24)17-20(22)27/h2-3,5-8,17H,4,9-16H2,1H3.
What are the key properties of 2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate?
2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate has a molecular weight of 462.02 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 130177451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).