10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide

C30H41F3N4O2S — CID 143928781

IUPAC10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide
SMILESCCC(=O)CNC(C)=O.CCCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C24H30F3N3S.C6H11NO2/c1-2-3-11-28-14-16-29(17-15-28)12-6-13-30-20-7-4-5-8-22(20)31-23-10-9-19(18-21(23)30)24(25,26)27;1-3-6(9)4-7-5(2)8/h4-5,7-10,18H,2-3,6,11-17H2,1H3;3-4H2,1-2H3,(H,7,8)
InChIKeyNJKBULGNRNVYFG-UHFFFAOYSA-N
MW578.75 g/mol
LogP6.22
Rot. Bonds10

About 10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide

10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide (PubChem CID 143928781) has the molecular formula C30H41F3N4O2S and a molecular weight of 578.75 g/mol. Its IUPAC name is 10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide.

Molecular Properties

Compound Name10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide
PubChem CID143928781
Molecular FormulaC30H41F3N4O2S
Molecular Weight578.75 g/mol
Exact Mass578.29
IUPAC Name10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide
SMILESCCC(=O)CNC(C)=O.CCCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C24H30F3N3S.C6H11NO2/c1-2-3-11-28-14-16-29(17-15-28)12-6-13-30-20-7-4-5-8-22(20)31-23-10-9-19(18-21(23)30)24(25,26)27;1-3-6(9)4-7-5(2)8/h4-5,7-10,18H,2-3,6,11-17H2,1H3;3-4H2,1-2H3,(H,7,8)
InChIKeyNJKBULGNRNVYFG-UHFFFAOYSA-N
XLogP6.22
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
(Z)-octadec-9-enoic acid;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
CID 70357908
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide
CID 25008068
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829
N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 25010340
(Z)-but-2-ene;2-phenyl-1-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanone
CID 142888729

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide?
The IUPAC name of 10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide (CID 143928781) is 10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide.
What is the SMILES notation for 10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide?
The canonical SMILES for 10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide is CCC(=O)CNC(C)=O.CCCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide?
The InChIKey is NJKBULGNRNVYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3S.C6H11NO2/c1-2-3-11-28-14-16-29(17-15-28)12-6-13-30-20-7-4-5-8-22(20)31-23-10-9-19(18-21(23)30)24(25,26)27;1-3-6(9)4-7-5(2)8/h4-5,7-10,18H,2-3,6,11-17H2,1H3;3-4H2,1-2H3,(H,7,8).
What are the key properties of 10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide?
10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide has a molecular weight of 578.75 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide is sourced from PubChem (CID 143928781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).