2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C12H20N3OS+ — CID 6985936

IUPAC2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)C[NH+]2CCCCCC2)n1
InChIInChI=1S/C12H19N3OS/c1-10-9-17-12(13-10)14-11(16)8-15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H,13,14,16)/p+1
InChIKeyYLGBLIKUZOLCPT-UHFFFAOYSA-O
MW254.38 g/mol
LogP0.85
Rot. Bonds3

About 2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 6985936) has the molecular formula C12H20N3OS+ and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID6985936
Molecular FormulaC12H20N3OS+
Molecular Weight254.38 g/mol
Exact Mass254.13
IUPAC Name2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)C[NH+]2CCCCCC2)n1
InChIInChI=1S/C12H19N3OS/c1-10-9-17-12(13-10)14-11(16)8-15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H,13,14,16)/p+1
InChIKeyYLGBLIKUZOLCPT-UHFFFAOYSA-O
XLogP0.85
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 6985936) is 2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)C[NH+]2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is YLGBLIKUZOLCPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N3OS/c1-10-9-17-12(13-10)14-11(16)8-15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H,13,14,16)/p+1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 254.38 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 6985936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).