2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide

C12H21N3O2S — CID 91784851

IUPAC2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide
SMILESCCCn1ccnc1CNC(=O)C(O)CCSC
InChIInChI=1S/C12H21N3O2S/c1-3-6-15-7-5-13-11(15)9-14-12(17)10(16)4-8-18-2/h5,7,10,16H,3-4,6,8-9H2,1-2H3,(H,14,17)
InChIKeyXYHNCEIGRRYFCR-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.02
Rot. Bonds8

About 2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide

2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide (PubChem CID 91784851) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide
PubChem CID91784851
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide
SMILESCCCn1ccnc1CNC(=O)C(O)CCSC
InChIInChI=1S/C12H21N3O2S/c1-3-6-15-7-5-13-11(15)9-14-12(17)10(16)4-8-18-2/h5,7,10,16H,3-4,6,8-9H2,1-2H3,(H,14,17)
InChIKeyXYHNCEIGRRYFCR-UHFFFAOYSA-N
XLogP1.02
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N~2~-acetyl-N~1~-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-L-methioninamide
CID 90653187
2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-(methylthio)butanamide
CID 91763602
2-hydroxy-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-(methylthio)butanamide
CID 91777734
2-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 47788885
3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]butanamide
CID 109616806
2-methyl-3-methylsulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 111110279
3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide
CID 22000007
N-(2-hydroxyethyl)-2-(1-methylimidazol-2-ylthio)acetamide
CID 4648633
(2S)-N-[(1-ethylimidazol-2-yl)methyl]-2-hydroxy-4-methylpentanamide
CID 29211211
(2R)-N-[(1-ethylimidazol-2-yl)methyl]-2-hydroxy-4-methylpentanamide
CID 29211213
N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-hydroxy-4-methylpentanamide
CID 45200570
2-ethylsulfanyl-3-methyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 60247694

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide?
The IUPAC name of 2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide (CID 91784851) is 2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide.
What is the SMILES notation for 2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide?
The canonical SMILES for 2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide is CCCn1ccnc1CNC(=O)C(O)CCSC.
What is the InChIKey of 2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide?
The InChIKey is XYHNCEIGRRYFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-6-15-7-5-13-11(15)9-14-12(17)10(16)4-8-18-2/h5,7,10,16H,3-4,6,8-9H2,1-2H3,(H,14,17).
What are the key properties of 2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide?
2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide has a molecular weight of 271.39 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]butanamide is sourced from PubChem (CID 91784851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).