N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide

C25H33F2N5OS — CID 70929070

IUPACN-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)F)cc32)CC1
InChIInChI=1S/C25H33F2N5OS/c1-28-18-24(33)29-9-12-31-15-13-30(14-16-31)10-4-11-32-20-5-2-3-6-22(20)34-23-8-7-19(25(26)27)17-21(23)32/h2-3,5-8,17,25,28H,4,9-16,18H2,1H3,(H,29,33)
InChIKeyWBVJJNAWAGLCDA-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.57
Rot. Bonds10

About N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide

N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide (PubChem CID 70929070) has the molecular formula C25H33F2N5OS and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide
PubChem CID70929070
Molecular FormulaC25H33F2N5OS
Molecular Weight489.64 g/mol
Exact Mass489.24
IUPAC NameN-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)F)cc32)CC1
InChIInChI=1S/C25H33F2N5OS/c1-28-18-24(33)29-9-12-31-15-13-30(14-16-31)10-4-11-32-20-5-2-3-6-22(20)34-23-8-7-19(25(26)27)17-21(23)32/h2-3,5-8,17,25,28H,4,9-16,18H2,1H3,(H,29,33)
InChIKeyWBVJJNAWAGLCDA-UHFFFAOYSA-N
XLogP3.57
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one
CID 134962845
2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide
CID 25008068
2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide
CID 143928773
10-(3-piperazin-1-ylpropyl)-2-propan-2-ylphenothiazine
CID 70892769
N-[2-[4-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide
CID 25010511
10-[3-[4-(2-aminoethyl)piperazin-1-yl]propyl]phenothiazine-2-carboxylic acid;2-(methylamino)-N-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]acetamide;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]ethanol
CID 159920059
N-[(2S)-2,3-dihydroxypropyl]-2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]acetamide
CID 159514763
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
CID 67474879
N-[2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethyl]butanamide
CID 58080967
2-methyl-3-(methylamino)-N-(3-phenothiazin-10-ylpropyl)propanamide
CID 119731854
10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide
CID 143928781
bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 25111881

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide?
The IUPAC name of N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide (CID 70929070) is N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide is CNCC(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)F)cc32)CC1.
What is the InChIKey of N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide?
The InChIKey is WBVJJNAWAGLCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N5OS/c1-28-18-24(33)29-9-12-31-15-13-30(14-16-31)10-4-11-32-20-5-2-3-6-22(20)34-23-8-7-19(25(26)27)17-21(23)32/h2-3,5-8,17,25,28H,4,9-16,18H2,1H3,(H,29,33).
What are the key properties of N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide?
N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide has a molecular weight of 489.64 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-[2-(difluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]-2-(methylamino)acetamide is sourced from PubChem (CID 70929070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).