2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide

C16H21N3O2S — CID 71984519

IUPAC2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide
SMILESCC(Sc1ncc(CO)n1C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H21N3O2S/c1-11(13-7-5-4-6-8-13)18-15(21)12(2)22-16-17-9-14(10-20)19(16)3/h4-9,11-12,20H,10H2,1-3H3,(H,18,21)
InChIKeyXATZVKHQZBCVAQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.27
Rot. Bonds6

About 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide

2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide (PubChem CID 71984519) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide
PubChem CID71984519
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide
SMILESCC(Sc1ncc(CO)n1C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H21N3O2S/c1-11(13-7-5-4-6-8-13)18-15(21)12(2)22-16-17-9-14(10-20)19(16)3/h4-9,11-12,20H,10H2,1-3H3,(H,18,21)
InChIKeyXATZVKHQZBCVAQ-UHFFFAOYSA-N
XLogP2.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide
CID 66150443
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-propylpropanamide
CID 66150872
2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)propanamide
CID 42739064
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide
CID 30007171
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 30007176
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 78764288
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 51270256
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 111536944
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 46544949
(2S)-2-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 39816503
[3-methyl-2-[(1R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]sulfanylimidazol-4-yl]methanol
CID 99798765
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone
CID 111825191

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide?
The IUPAC name of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide (CID 71984519) is 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide is CC(Sc1ncc(CO)n1C)C(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide?
The InChIKey is XATZVKHQZBCVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(13-7-5-4-6-8-13)18-15(21)12(2)22-16-17-9-14(10-20)19(16)3/h4-9,11-12,20H,10H2,1-3H3,(H,18,21).
What are the key properties of 2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide?
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide has a molecular weight of 319.43 g/mol, XLogP of 2.27, 6 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-(1-phenylethyl)propanamide is sourced from PubChem (CID 71984519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).