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

C17H21N7O — CID 169374677

IUPAC5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1nnc(-c2cccc(N3C(N)=NC(N)=NC34CCCCC4)c2)o1
InChIInChI=1S/C17H21N7O/c1-11-22-23-14(25-11)12-6-5-7-13(10-12)24-16(19)20-15(18)21-17(24)8-3-2-4-9-17/h5-7,10H,2-4,8-9H2,1H3,(H4,18,19,20,21)
InChIKeyYAHJHMDFNWCGPR-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.15
Rot. Bonds2

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

5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374677) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374677
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1nnc(-c2cccc(N3C(N)=NC(N)=NC34CCCCC4)c2)o1
InChIInChI=1S/C17H21N7O/c1-11-22-23-14(25-11)12-6-5-7-13(10-12)24-16(19)20-15(18)21-17(24)8-3-2-4-9-17/h5-7,10H,2-4,8-9H2,1H3,(H4,18,19,20,21)
InChIKeyYAHJHMDFNWCGPR-UHFFFAOYSA-N
XLogP2.15
TPSA118.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376089
5-[3-(2-ethyltetrazol-5-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374248
[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-(1H-imidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378203
5-[3-(methylaminomethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373682
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376939
4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
CID 169377651
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanesulfonamide
CID 169374573
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-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 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) is 5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is Cc1nnc(-c2cccc(N3C(N)=NC(N)=NC34CCCCC4)c2)o1.
What is the InChIKey of 5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is YAHJHMDFNWCGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-11-22-23-14(25-11)12-6-5-7-13(10-12)24-16(19)20-15(18)21-17(24)8-3-2-4-9-17/h5-7,10H,2-4,8-9H2,1H3,(H4,18,19,20,21).
What are the key properties of 5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 339.40 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).