2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate

C23H28ClN3O2S — CID 6762

IUPAC2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3
InChIKeyAIUHRQHVWSUTGJ-UHFFFAOYSA-N
MW446.02 g/mol
LogP4.51
Rot. Bonds7

About 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate

2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate (PubChem CID 6762) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate
PubChem CID6762
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Name2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3
InChIKeyAIUHRQHVWSUTGJ-UHFFFAOYSA-N
XLogP4.51
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Perphenazine
CID 4748
Prochlorperazine
CID 4917
Prochlorperazine Maleate
CID 5281032
Bl-1020
CID 11203271
Chloracizine
CID 13113
methyl N-[3-(2-chlorophenothiazin-10-yl)propyl]carbamate
CID 478593
2-Chloro-10-(2-(1-methyl-2-piperidinyl)ethyl)-10H-phenothiazine
CID 99712
2-(4-(3-(2-Chloro-10H-phenothiazin-10-yl)propyl)-1-piperazinyl)ethyl heptanoate
CID 62871
Chlorfenethazine
CID 62861
{4-[2-(4-Chloro-phenylsulfanyl)-phenyl]-2,5-dimethyl-piperazin-1-yl}-acetic acid
CID 44393005
Thiopropazate hydrochloride
CID 67416
2-(2-(4-(2-((2-Chloro-10-phenothiazinyl)methyl)propyl)-1-piperazinyl)ethoxy)ethanol
CID 99045

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate (CID 6762) is 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate?
The InChIKey is AIUHRQHVWSUTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3.
What are the key properties of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate?
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate has a molecular weight of 446.02 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 6762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).