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

C21H21ClN6O — CID 169375915

IUPAC5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc3nc(-c4ccccc4Cl)oc3c2)C(N)=N1
InChIInChI=1S/C21H21ClN6O/c22-15-7-3-2-6-14(15)18-25-16-9-8-13(12-17(16)29-18)28-20(24)26-19(23)27-21(28)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2,(H4,23,24,26,27)
InChIKeyYPPJSLRSIIBGGL-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.26
Rot. Bonds2

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

5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375915) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169375915
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc3nc(-c4ccccc4Cl)oc3c2)C(N)=N1
InChIInChI=1S/C21H21ClN6O/c22-15-7-3-2-6-14(15)18-25-16-9-8-13(12-17(16)29-18)28-20(24)26-19(23)27-21(28)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2,(H4,23,24,26,27)
InChIKeyYPPJSLRSIIBGGL-UHFFFAOYSA-N
XLogP4.26
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376089
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
2,6-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenol
CID 169378221
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
CID 169378350
5-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376492
5-(4-chloro-3-ethyl-2-methylquinolin-6-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377264
5-(4-methoxy-3-phenylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374737
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-naphthalen-2-ylisoindole-1,3-dione
CID 169377026
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
5-(2-ethyl-3H-benzimidazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375091

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375915) is 5-[2-(2-chlorophenyl)-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-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc3nc(-c4ccccc4Cl)oc3c2)C(N)=N1.
What is the InChIKey of 5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is YPPJSLRSIIBGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c22-15-7-3-2-6-14(15)18-25-16-9-8-13(12-17(16)29-18)28-20(24)26-19(23)27-21(28)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2,(H4,23,24,26,27).
What are the key properties of 5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 408.89 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).