4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine

C13H25N3OS — CID 103360011

IUPAC4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine
SMILESCCCCCCC(C)Nc1snc(N)c1OCC
InChIInChI=1S/C13H25N3OS/c1-4-6-7-8-9-10(3)15-13-11(17-5-2)12(14)16-18-13/h10,15H,4-9H2,1-3H3,(H2,14,16)
InChIKeyROSIMHYJCVRWFX-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.89
Rot. Bonds9

About 4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine

4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine (PubChem CID 103360011) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine
PubChem CID103360011
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine
SMILESCCCCCCC(C)Nc1snc(N)c1OCC
InChIInChI=1S/C13H25N3OS/c1-4-6-7-8-9-10(3)15-13-11(17-5-2)12(14)16-18-13/h10,15H,4-9H2,1-3H3,(H2,14,16)
InChIKeyROSIMHYJCVRWFX-UHFFFAOYSA-N
XLogP3.89
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-N-hexan-2-yl-4-propan-2-yloxy-1,2-thiazole-3,5-diamine
CID 103360909
4-ethoxy-5-N-(2-ethylbutyl)-1,2-thiazole-3,5-diamine
CID 103365604
5-N-octan-2-yl-1,2,4-thiadiazole-3,5-diamine
CID 66277904
4-ethoxy-5-N-(1-thiophen-2-ylbutyl)-1,2-thiazole-3,5-diamine
CID 103360094
5-N-hexan-2-yl-4-(4-methyl-1,3-thiazol-2-yl)-1,2-thiazole-3,5-diamine
CID 103349113
2-[(3-amino-4-ethoxy-1,2-thiazol-5-yl)amino]-N-tert-butylpropanamide
CID 103365089
6-ethoxy-2-N-octan-2-yl-1,3,5-triazine-2,4-diamine
CID 80801244
4-ethoxy-5-N-(3-methoxypropyl)-1,2-thiazole-3,5-diamine
CID 103363858
4-ethoxy-5-N-(1-propylpiperidin-4-yl)-1,2-thiazole-3,5-diamine
CID 103360114
3-bromo-5-chloro-2-ethoxy-N-nonan-2-ylaniline
CID 63432230
4-ethoxy-5-N-(2-methoxy-2-methylpropyl)-1,2-thiazole-3,5-diamine
CID 103365436
5-[(3-amino-4-ethoxy-1,2-thiazol-5-yl)amino]pentanamide
CID 114162925

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine (CID 103360011) is 4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine is CCCCCCC(C)Nc1snc(N)c1OCC.
What is the InChIKey of 4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine?
The InChIKey is ROSIMHYJCVRWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-4-6-7-8-9-10(3)15-13-11(17-5-2)12(14)16-18-13/h10,15H,4-9H2,1-3H3,(H2,14,16).
What are the key properties of 4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine?
4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine has a molecular weight of 271.43 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-N-octan-2-yl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103360011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).