1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one

C24H31N3O2S — CID 18104

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IUPAC1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIInChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3
InChIKeyXZSMZRXAEFNJCU-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.88
Rot. Bonds8

About 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one

1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one (PubChem CID 18104) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
PubChem CID18104
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIInChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3
InChIKeyXZSMZRXAEFNJCU-UHFFFAOYSA-N
XLogP3.88
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Propiomazine
CID 4940
Acepromazine
CID 6077
Butaperazine
CID 12598
Piperacetazine
CID 19675
Acepromazine Maleate
CID 6420038
Propionylpromazine
CID 24352
Aceprometazine
CID 26035
Acetophenazine
CID 17676
Acetophenazine Maleate
CID 5281082
Propiomazine Hydrochloride
CID 71802
Carphenazine Maleate
CID 6433356
Propiopromazine Hydrochloride
CID 24351

Frequently Asked Questions

What is the IUPAC name of 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one?
The IUPAC name of 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one (CID 18104) is 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one.
What is the SMILES notation for 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one?
The canonical SMILES for 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one is CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.
What is the InChIKey of 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one?
The InChIKey is XZSMZRXAEFNJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3.
What are the key properties of 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one?
1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one has a molecular weight of 425.60 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one is sourced from PubChem (CID 18104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).