N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide

C14H25N3O2S — CID 66152125

IUPACN-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
SMILESCCCCCC(C)NC(=O)CSc1ncc(CO)n1C
InChIInChI=1S/C14H25N3O2S/c1-4-5-6-7-11(2)16-13(19)10-20-14-15-8-12(9-18)17(14)3/h8,11,18H,4-7,9-10H2,1-3H3,(H,16,19)
InChIKeyKBBNFOAKOMFLIY-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.09
Rot. Bonds9

About N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide

N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide (PubChem CID 66152125) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
PubChem CID66152125
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC NameN-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
SMILESCCCCCC(C)NC(=O)CSc1ncc(CO)n1C
InChIInChI=1S/C14H25N3O2S/c1-4-5-6-7-11(2)16-13(19)10-20-14-15-8-12(9-18)17(14)3/h8,11,18H,4-7,9-10H2,1-3H3,(H,16,19)
InChIKeyKBBNFOAKOMFLIY-UHFFFAOYSA-N
XLogP2.09
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 66152095
(3-methyl-2-pentylsulfanylimidazol-4-yl)methanol
CID 66152109
N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide
CID 66150443
N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 111825249
N-cyclohexyl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 66151889
N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8539792
N-(cyclobutylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 111825232
N-(2,5-dimethylphenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 66151271
1-(azetidin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 66150442
N-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]furan-2-carboxamide
CID 66150879
[2-(2-chloroprop-2-enylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 66150655
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 71984519

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide (CID 66152125) is N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide is CCCCCC(C)NC(=O)CSc1ncc(CO)n1C.
What is the InChIKey of N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide?
The InChIKey is KBBNFOAKOMFLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-4-5-6-7-11(2)16-13(19)10-20-14-15-8-12(9-18)17(14)3/h8,11,18H,4-7,9-10H2,1-3H3,(H,16,19).
What are the key properties of N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide?
N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide has a molecular weight of 299.44 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 66152125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).