N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide

C13H21N5O2S — CID 121497444

IUPACN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
SMILESCc1[nH]cnc1CSCCNC(=O)CN1CCN(C)C1=O
InChIInChI=1S/C13H21N5O2S/c1-10-11(16-9-15-10)8-21-6-3-14-12(19)7-18-5-4-17(2)13(18)20/h9H,3-8H2,1-2H3,(H,14,19)(H,15,16)
InChIKeyPBSUEUSOKJLFLN-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.43
Rot. Bonds7

About N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide

N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide (PubChem CID 121497444) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
PubChem CID121497444
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
SMILESCc1[nH]cnc1CSCCNC(=O)CN1CCN(C)C1=O
InChIInChI=1S/C13H21N5O2S/c1-10-11(16-9-15-10)8-21-6-3-14-12(19)7-18-5-4-17(2)13(18)20/h9H,3-8H2,1-2H3,(H,14,19)(H,15,16)
InChIKeyPBSUEUSOKJLFLN-UHFFFAOYSA-N
XLogP0.43
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide?
The IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide (CID 121497444) is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide.
What is the SMILES notation for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide?
The canonical SMILES for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide is Cc1[nH]cnc1CSCCNC(=O)CN1CCN(C)C1=O.
What is the InChIKey of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide?
The InChIKey is PBSUEUSOKJLFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-10-11(16-9-15-10)8-21-6-3-14-12(19)7-18-5-4-17(2)13(18)20/h9H,3-8H2,1-2H3,(H,14,19)(H,15,16).
What are the key properties of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide?
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide has a molecular weight of 311.41 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide is sourced from PubChem (CID 121497444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).