2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide

C16H27N3OS — CID 5309215

IUPAC2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide
SMILESCCCSCCCNC(=O)Cn1cc2c(n1)CCC(C)C2
InChIInChI=1S/C16H27N3OS/c1-3-8-21-9-4-7-17-16(20)12-19-11-14-10-13(2)5-6-15(14)18-19/h11,13H,3-10,12H2,1-2H3,(H,17,20)
InChIKeyZHJGZYIHONJOBC-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.66
Rot. Bonds8

About 2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide

2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide (PubChem CID 5309215) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide
PubChem CID5309215
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide
SMILESCCCSCCCNC(=O)Cn1cc2c(n1)CCC(C)C2
InChIInChI=1S/C16H27N3OS/c1-3-8-21-9-4-7-17-16(20)12-19-11-14-10-13(2)5-6-15(14)18-19/h11,13H,3-10,12H2,1-2H3,(H,17,20)
InChIKeyZHJGZYIHONJOBC-UHFFFAOYSA-N
XLogP2.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide?
The IUPAC name of 2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide (CID 5309215) is 2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide?
The canonical SMILES for 2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide is CCCSCCCNC(=O)Cn1cc2c(n1)CCC(C)C2.
What is the InChIKey of 2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide?
The InChIKey is ZHJGZYIHONJOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-3-8-21-9-4-7-17-16(20)12-19-11-14-10-13(2)5-6-15(14)18-19/h11,13H,3-10,12H2,1-2H3,(H,17,20).
What are the key properties of 2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide?
2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide has a molecular weight of 309.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-(3-propylsulfanylpropyl)acetamide is sourced from PubChem (CID 5309215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).