2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide

C25H33F3N6OS — CID 25008068

IUPAC2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide
SMILESNCC(N)C(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C25H33F3N6OS/c26-25(27,28)18-6-7-23-21(16-18)34(20-4-1-2-5-22(20)36-23)10-3-9-32-12-14-33(15-13-32)11-8-31-24(35)19(30)17-29/h1-2,4-7,16,19H,3,8-15,17,29-30H2,(H,31,35)
InChIKeyJNIMOFADNYXHSF-UHFFFAOYSA-N
MW522.64 g/mol
LogP2.72
Rot. Bonds9

About 2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide

2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide (PubChem CID 25008068) has the molecular formula C25H33F3N6OS and a molecular weight of 522.64 g/mol. Its IUPAC name is 2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide
PubChem CID25008068
Molecular FormulaC25H33F3N6OS
Molecular Weight522.64 g/mol
Exact Mass522.24
IUPAC Name2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide
SMILESNCC(N)C(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C25H33F3N6OS/c26-25(27,28)18-6-7-23-21(16-18)34(20-4-1-2-5-22(20)36-23)10-3-9-32-12-14-33(15-13-32)11-8-31-24(35)19(30)17-29/h1-2,4-7,16,19H,3,8-15,17,29-30H2,(H,31,35)
InChIKeyJNIMOFADNYXHSF-UHFFFAOYSA-N
XLogP2.72
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 25010340
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-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
(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
10-[3-(4-butylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;N-(2-oxobutyl)acetamide
CID 143928781
2-(hydroxymethyl)-3-[[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]acetyl]amino]propanamide
CID 170106821
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
10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 154273971
10-[3-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 24841513

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide?
The IUPAC name of 2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide (CID 25008068) is 2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide.
What is the SMILES notation for 2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide?
The canonical SMILES for 2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide is NCC(N)C(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide?
The InChIKey is JNIMOFADNYXHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6OS/c26-25(27,28)18-6-7-23-21(16-18)34(20-4-1-2-5-22(20)36-23)10-3-9-32-12-14-33(15-13-32)11-8-31-24(35)19(30)17-29/h1-2,4-7,16,19H,3,8-15,17,29-30H2,(H,31,35).
What are the key properties of 2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide?
2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide has a molecular weight of 522.64 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 25008068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).