4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine

C11H11N5OS — CID 55013899

IUPAC4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESCN(Cc1cscn1)c1ccc(N)c2nonc12
InChIInChI=1S/C11H11N5OS/c1-16(4-7-5-18-6-13-7)9-3-2-8(12)10-11(9)15-17-14-10/h2-3,5-6H,4,12H2,1H3
InChIKeyPHENJKPVUXBADK-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.90
Rot. Bonds3

About 4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine

4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 55013899) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID55013899
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESCN(Cc1cscn1)c1ccc(N)c2nonc12
InChIInChI=1S/C11H11N5OS/c1-16(4-7-5-18-6-13-7)9-3-2-8(12)10-11(9)15-17-14-10/h2-3,5-6H,4,12H2,1H3
InChIKeyPHENJKPVUXBADK-UHFFFAOYSA-N
XLogP1.90
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-N-methyl-5-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
CID 55013762
3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
CID 106949237
6-N-methyl-6-N-(1,3-thiazol-4-ylmethyl)pyridine-2,3,6-triamine
CID 79825816
4-(aminomethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55209219
6-ethoxy-2-N-methyl-2-N-(1,3-thiazol-4-ylmethyl)pyridine-2,5-diamine
CID 55013621
2-(aminomethyl)-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55012212
5-amino-6-[methyl(1,3-thiazol-4-ylmethyl)amino]pyridine-2-carboxylic acid
CID 114406127
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 78935356
4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine
CID 62862167
2-[(1R)-1-aminopropyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 103958767
4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)pyrimidine-4,6-diamine
CID 78929995
2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63795766

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 55013899) is 4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine is CN(Cc1cscn1)c1ccc(N)c2nonc12.
What is the InChIKey of 4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is PHENJKPVUXBADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-16(4-7-5-18-6-13-7)9-3-2-8(12)10-11(9)15-17-14-10/h2-3,5-6H,4,12H2,1H3.
What are the key properties of 4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 261.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 55013899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).