N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide

C15H26N4OS — CID 90652595

IUPACN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
SMILESCc1ncn(CCNC(=O)CSCCN2CCCC2)c1C
InChIInChI=1S/C15H26N4OS/c1-13-14(2)19(12-17-13)8-5-16-15(20)11-21-10-9-18-6-3-4-7-18/h12H,3-11H2,1-2H3,(H,16,20)
InChIKeyRSTYYIORPNLFIN-UHFFFAOYSA-N
MW310.47 g/mol
LogP1.45
Rot. Bonds8

About N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide

N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide (PubChem CID 90652595) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
PubChem CID90652595
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC NameN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
SMILESCc1ncn(CCNC(=O)CSCCN2CCCC2)c1C
InChIInChI=1S/C15H26N4OS/c1-13-14(2)19(12-17-13)8-5-16-15(20)11-21-10-9-18-6-3-4-7-18/h12H,3-11H2,1-2H3,(H,16,20)
InChIKeyRSTYYIORPNLFIN-UHFFFAOYSA-N
XLogP1.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 51.45
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-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide?
The IUPAC name of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide (CID 90652595) is N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide?
The canonical SMILES for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide is Cc1ncn(CCNC(=O)CSCCN2CCCC2)c1C.
What is the InChIKey of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide?
The InChIKey is RSTYYIORPNLFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-13-14(2)19(12-17-13)8-5-16-15(20)11-21-10-9-18-6-3-4-7-18/h12H,3-11H2,1-2H3,(H,16,20).
What are the key properties of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide?
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide has a molecular weight of 310.47 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide is sourced from PubChem (CID 90652595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).