2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide

C14H25N5OS — CID 91843779

IUPAC2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
SMILESCN(C)C1CCN(CC(=O)NCCSc2nccn2C)C1
InChIInChI=1S/C14H25N5OS/c1-17(2)12-4-7-19(10-12)11-13(20)15-6-9-21-14-16-5-8-18(14)3/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,15,20)
InChIKeyDJLLYLPVRXEEAV-UHFFFAOYSA-N
MW311.46 g/mol
LogP0.26
Rot. Bonds7

About 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide

2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide (PubChem CID 91843779) has the molecular formula C14H25N5OS and a molecular weight of 311.46 g/mol. Its IUPAC name is 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
PubChem CID91843779
Molecular FormulaC14H25N5OS
Molecular Weight311.46 g/mol
Exact Mass311.18
IUPAC Name2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
SMILESCN(C)C1CCN(CC(=O)NCCSc2nccn2C)C1
InChIInChI=1S/C14H25N5OS/c1-17(2)12-4-7-19(10-12)11-13(20)15-6-9-21-14-16-5-8-18(14)3/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,15,20)
InChIKeyDJLLYLPVRXEEAV-UHFFFAOYSA-N
XLogP0.26
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide?
The IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide (CID 91843779) is 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide is CN(C)C1CCN(CC(=O)NCCSc2nccn2C)C1.
What is the InChIKey of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide?
The InChIKey is DJLLYLPVRXEEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS/c1-17(2)12-4-7-19(10-12)11-13(20)15-6-9-21-14-16-5-8-18(14)3/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,15,20).
What are the key properties of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide?
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide has a molecular weight of 311.46 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide is sourced from PubChem (CID 91843779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).