5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C25H30N6O — CID 169375877

IUPAC5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC(C)(C)c1ccc(-c2nc3ccc(N4C(N)=NC(N)=NC45CCCCC5)cc3o2)cc1
InChIInChI=1S/C25H30N6O/c1-24(2,3)17-9-7-16(8-10-17)21-28-19-12-11-18(15-20(19)32-21)31-23(27)29-22(26)30-25(31)13-5-4-6-14-25/h7-12,15H,4-6,13-14H2,1-3H3,(H4,26,27,29,30)
InChIKeyLFYUKSYOXUPCBM-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.90
Rot. Bonds2

About 5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375877) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169375877
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC(C)(C)c1ccc(-c2nc3ccc(N4C(N)=NC(N)=NC45CCCCC5)cc3o2)cc1
InChIInChI=1S/C25H30N6O/c1-24(2,3)17-9-7-16(8-10-17)21-28-19-12-11-18(15-20(19)32-21)31-23(27)29-22(26)30-25(31)13-5-4-6-14-25/h7-12,15H,4-6,13-14H2,1-3H3,(H4,26,27,29,30)
InChIKeyLFYUKSYOXUPCBM-UHFFFAOYSA-N
XLogP4.90
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375877) is 5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CC(C)(C)c1ccc(-c2nc3ccc(N4C(N)=NC(N)=NC45CCCCC5)cc3o2)cc1.
What is the InChIKey of 5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is LFYUKSYOXUPCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-24(2,3)17-9-7-16(8-10-17)21-28-19-12-11-18(15-20(19)32-21)31-23(27)29-22(26)30-25(31)13-5-4-6-14-25/h7-12,15H,4-6,13-14H2,1-3H3,(H4,26,27,29,30).
What are the key properties of 5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 430.56 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).