N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide

C16H28N4OS — CID 118780945

IUPACN-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
SMILESCC(C)C(NC(=O)CSCCN1CCCC1)c1nccn1C
InChIInChI=1S/C16H28N4OS/c1-13(2)15(16-17-6-9-19(16)3)18-14(21)12-22-11-10-20-7-4-5-8-20/h6,9,13,15H,4-5,7-8,10-12H2,1-3H3,(H,18,21)
InChIKeyGODHJNKUDMKFTM-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.06
Rot. Bonds8

About N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide

N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide (PubChem CID 118780945) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
PubChem CID118780945
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC NameN-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
SMILESCC(C)C(NC(=O)CSCCN1CCCC1)c1nccn1C
InChIInChI=1S/C16H28N4OS/c1-13(2)15(16-17-6-9-19(16)3)18-14(21)12-22-11-10-20-7-4-5-8-20/h6,9,13,15H,4-5,7-8,10-12H2,1-3H3,(H,18,21)
InChIKeyGODHJNKUDMKFTM-UHFFFAOYSA-N
XLogP2.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide?
The IUPAC name of N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide (CID 118780945) is N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide.
What is the SMILES notation for N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide?
The canonical SMILES for N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide is CC(C)C(NC(=O)CSCCN1CCCC1)c1nccn1C.
What is the InChIKey of N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide?
The InChIKey is GODHJNKUDMKFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-13(2)15(16-17-6-9-19(16)3)18-14(21)12-22-11-10-20-7-4-5-8-20/h6,9,13,15H,4-5,7-8,10-12H2,1-3H3,(H,18,21).
What are the key properties of N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide?
N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide has a molecular weight of 324.49 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide is sourced from PubChem (CID 118780945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).