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

C21H22N6O — CID 169376089

IUPAC5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cccc(-c3nc4ccccc4o3)c2)C(N)=N1
InChIInChI=1S/C21H22N6O/c22-19-25-20(23)27(21(26-19)11-4-1-5-12-21)15-8-6-7-14(13-15)18-24-16-9-2-3-10-17(16)28-18/h2-3,6-10,13H,1,4-5,11-12H2,(H4,22,23,25,26)
InChIKeyNVUWLUOFNWSNAT-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.60
Rot. Bonds2

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

5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169376089) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169376089
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cccc(-c3nc4ccccc4o3)c2)C(N)=N1
InChIInChI=1S/C21H22N6O/c22-19-25-20(23)27(21(26-19)11-4-1-5-12-21)15-8-6-7-14(13-15)18-24-16-9-2-3-10-17(16)28-18/h2-3,6-10,13H,1,4-5,11-12H2,(H4,22,23,25,26)
InChIKeyNVUWLUOFNWSNAT-UHFFFAOYSA-N
XLogP3.60
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374677
5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375915
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
[5-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]furan-2-yl]methanol
CID 169376265
5-[3-(2-ethyltetrazol-5-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374248
5-[3-(methylaminomethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373682
[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanesulfonamide
CID 169374573
5-quinolin-6-yl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373654
5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872
5-(4-methoxy-3-phenylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374737
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374690

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169376089) is 5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cccc(-c3nc4ccccc4o3)c2)C(N)=N1.
What is the InChIKey of 5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is NVUWLUOFNWSNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c22-19-25-20(23)27(21(26-19)11-4-1-5-12-21)15-8-6-7-14(13-15)18-24-16-9-2-3-10-17(16)28-18/h2-3,6-10,13H,1,4-5,11-12H2,(H4,22,23,25,26).
What are the key properties of 5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 374.45 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169376089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).