2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine

C13H14N4OS — CID 106387621

IUPAC2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine
SMILESCc1cnc(C(C)Nc2nc3ccc(N)cc3s2)o1
InChIInChI=1S/C13H14N4OS/c1-7-6-15-12(18-7)8(2)16-13-17-10-4-3-9(14)5-11(10)19-13/h3-6,8H,14H2,1-2H3,(H,16,17)
InChIKeyKLFMIGWWJPGCRO-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.35
Rot. Bonds3

About 2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine

2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine (PubChem CID 106387621) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine
PubChem CID106387621
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine
SMILESCc1cnc(C(C)Nc2nc3ccc(N)cc3s2)o1
InChIInChI=1S/C13H14N4OS/c1-7-6-15-12(18-7)8(2)16-13-17-10-4-3-9(14)5-11(10)19-13/h3-6,8H,14H2,1-2H3,(H,16,17)
InChIKeyKLFMIGWWJPGCRO-UHFFFAOYSA-N
XLogP3.35
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,4-diamine
CID 106387593
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142593
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate
CID 63231298
2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
CID 106387648
3-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyridine-2,5-diamine
CID 114182292
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
2-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazole-2,6-diamine
CID 63231055
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 79513905
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfanylpropanamide
CID 54907894
6-methyl-N-(1-pyridin-3-ylethyl)-1,3-benzothiazol-2-amine
CID 79142414
6-hydrazinyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrimidin-4-amine
CID 106390412

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine (CID 106387621) is 2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine is Cc1cnc(C(C)Nc2nc3ccc(N)cc3s2)o1.
What is the InChIKey of 2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine?
The InChIKey is KLFMIGWWJPGCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-7-6-15-12(18-7)8(2)16-13-17-10-4-3-9(14)5-11(10)19-13/h3-6,8H,14H2,1-2H3,(H,16,17).
What are the key properties of 2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine?
2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine has a molecular weight of 274.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 106387621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).