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
SMILESC1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCNC(=O)C(CN)N
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
MW522.60 g/mol
LogP2.50
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 522.60 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 Weight522.60 g/mol
Exact Mass522.24
IUPAC Name2,3-diamino-N-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]propanamide
SMILESC1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCNC(=O)C(CN)N
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
XLogP2.50
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity708

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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 C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCNC(=O)C(CN)N.
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 522.60 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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).