2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide

C11H19N3O2S — CID 91763602

IUPAC2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide
SMILESCSCCC(O)C(=O)NCCCc1ncc[nH]1
InChIInChI=1S/C11H19N3O2S/c1-17-8-4-9(15)11(16)14-5-2-3-10-12-6-7-13-10/h6-7,9,15H,2-5,8H2,1H3,(H,12,13)(H,14,16)
InChIKeyFQOKVEXUVNNMDV-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.57
Rot. Bonds8

About 2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide

2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide (PubChem CID 91763602) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide
PubChem CID91763602
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide
SMILESCSCCC(O)C(=O)NCCCc1ncc[nH]1
InChIInChI=1S/C11H19N3O2S/c1-17-8-4-9(15)11(16)14-5-2-3-10-12-6-7-13-10/h6-7,9,15H,2-5,8H2,1H3,(H,12,13)(H,14,16)
InChIKeyFQOKVEXUVNNMDV-UHFFFAOYSA-N
XLogP0.57
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-(methylthio)butanamide
CID 91777734
2-hydroxy-4-(methylthio)-N-[(1-propyl-1H-imidazol-2-yl)methyl]butanamide
CID 91784851
(2S)-2-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]propanamide
CID 126440316
2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]acetamide
CID 57098271
2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide
CID 169209890
3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 63939473
2-(carbamoylamino)-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide
CID 64179195
N-(1H-imidazol-2-ylmethyl)-3-methylsulfanylpropanamide
CID 64195300
(2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide
CID 64531752
2-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-(methylthio)butanamide
CID 77081218
1-(1H-imidazol-2-yl)-3-methylsulfonylpropan-1-ol
CID 80284438
2-hydroxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(methylthio)butanamide
CID 86284808

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide (CID 91763602) is 2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide is CSCCC(O)C(=O)NCCCc1ncc[nH]1.
What is the InChIKey of 2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide?
The InChIKey is FQOKVEXUVNNMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-17-8-4-9(15)11(16)14-5-2-3-10-12-6-7-13-10/h6-7,9,15H,2-5,8H2,1H3,(H,12,13)(H,14,16).
What are the key properties of 2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide?
2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide has a molecular weight of 257.36 g/mol, XLogP of 0.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 91763602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).