2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide

C12H21N3O2S — CID 66152095

IUPAC2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1ncc(CO)n1C
InChIInChI=1S/C12H21N3O2S/c1-4-9(5-2)14-11(17)8-18-12-13-6-10(7-16)15(12)3/h6,9,16H,4-5,7-8H2,1-3H3,(H,14,17)
InChIKeyBSLPAEFJLAGWON-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.31
Rot. Bonds7

About 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide

2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide (PubChem CID 66152095) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
PubChem CID66152095
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1ncc(CO)n1C
InChIInChI=1S/C12H21N3O2S/c1-4-9(5-2)14-11(17)8-18-12-13-6-10(7-16)15(12)3/h6,9,16H,4-5,7-8H2,1-3H3,(H,14,17)
InChIKeyBSLPAEFJLAGWON-UHFFFAOYSA-N
XLogP1.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide (CID 66152095) is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CSc1ncc(CO)n1C.
What is the InChIKey of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide?
The InChIKey is BSLPAEFJLAGWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-9(5-2)14-11(17)8-18-12-13-6-10(7-16)15(12)3/h6,9,16H,4-5,7-8H2,1-3H3,(H,14,17).
What are the key properties of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide?
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide has a molecular weight of 271.39 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide is sourced from PubChem (CID 66152095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).