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

C17H25N3S — CID 106029214

IUPAC5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine
SMILESCCCCC(CCC)Nc1snc(N)c1-c1ccccc1
InChIInChI=1S/C17H25N3S/c1-3-5-12-14(9-4-2)19-17-15(16(18)20-21-17)13-10-7-6-8-11-13/h6-8,10-11,14,19H,3-5,9,12H2,1-2H3,(H2,18,20)
InChIKeyFRUDJLCZGQZEDA-UHFFFAOYSA-N
MW303.47 g/mol
LogP5.16
Rot. Bonds8

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

5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine (PubChem CID 106029214) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine
PubChem CID106029214
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine
SMILESCCCCC(CCC)Nc1snc(N)c1-c1ccccc1
InChIInChI=1S/C17H25N3S/c1-3-5-12-14(9-4-2)19-17-15(16(18)20-21-17)13-10-7-6-8-11-13/h6-8,10-11,14,19H,3-5,9,12H2,1-2H3,(H2,18,20)
InChIKeyFRUDJLCZGQZEDA-UHFFFAOYSA-N
XLogP5.16
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.47
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine (CID 106029214) is 5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine is CCCCC(CCC)Nc1snc(N)c1-c1ccccc1.
What is the InChIKey of 5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine?
The InChIKey is FRUDJLCZGQZEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-3-5-12-14(9-4-2)19-17-15(16(18)20-21-17)13-10-7-6-8-11-13/h6-8,10-11,14,19H,3-5,9,12H2,1-2H3,(H2,18,20).
What are the key properties of 5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine?
5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine has a molecular weight of 303.47 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-octan-4-yl-4-phenyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 106029214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).