2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid

C28H41F3N10O3S — CID 44534758

IUPAC2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1nc(-c2cccc(NCCCCCCCCON3C(N)=NC(N)=NC34CCCCC4)c2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H40N10OS.C2HF3O2/c27-22(28)33-25-32-21(18-38-25)19-11-10-12-20(17-19)31-15-8-3-1-2-4-9-16-37-36-24(30)34-23(29)35-26(36)13-6-5-7-14-26;3-2(4,5)1(6)7/h10-12,17-18,31H,1-9,13-16H2,(H4,27,28,32,33)(H4,29,30,34,35);(H,6,7)
InChIKeyQKXMAUVMIAWALT-UHFFFAOYSA-N
MW654.76 g/mol
LogP4.64
Rot. Bonds13

About 2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid

2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 44534758) has the molecular formula C28H41F3N10O3S and a molecular weight of 654.76 g/mol. Its IUPAC name is 2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid
PubChem CID44534758
Molecular FormulaC28H41F3N10O3S
Molecular Weight654.76 g/mol
Exact Mass654.30
IUPAC Name2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1nc(-c2cccc(NCCCCCCCCON3C(N)=NC(N)=NC34CCCCC4)c2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H40N10OS.C2HF3O2/c27-22(28)33-25-32-21(18-38-25)19-11-10-12-20(17-19)31-15-8-3-1-2-4-9-16-37-36-24(30)34-23(29)35-26(36)13-6-5-7-14-26;3-2(4,5)1(6)7/h10-12,17-18,31H,1-9,13-16H2,(H4,27,28,32,33)(H4,29,30,34,35);(H,6,7)
InChIKeyQKXMAUVMIAWALT-UHFFFAOYSA-N
XLogP4.64
TPSA215.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 54.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid (CID 44534758) is 2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid is NC(N)=Nc1nc(-c2cccc(NCCCCCCCCON3C(N)=NC(N)=NC34CCCCC4)c2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is QKXMAUVMIAWALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N10OS.C2HF3O2/c27-22(28)33-25-32-21(18-38-25)19-11-10-12-20(17-19)31-15-8-3-1-2-4-9-16-37-36-24(30)34-23(29)35-26(36)13-6-5-7-14-26;3-2(4,5)1(6)7/h10-12,17-18,31H,1-9,13-16H2,(H4,27,28,32,33)(H4,29,30,34,35);(H,6,7).
What are the key properties of 2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid?
2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 654.76 g/mol, XLogP of 4.64, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[8-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).