N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide

C13H21N3O2S — CID 90648674

IUPACN-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide
SMILESCSCCC(O)C(=O)N(Cc1nccn1C)C1CC1
InChIInChI=1S/C13H21N3O2S/c1-15-7-6-14-12(15)9-16(10-3-4-10)13(18)11(17)5-8-19-2/h6-7,10-11,17H,3-5,8-9H2,1-2H3
InChIKeyPGPISHXXEUELMY-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.03
Rot. Bonds7

About N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide

N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide (PubChem CID 90648674) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide
PubChem CID90648674
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide
SMILESCSCCC(O)C(=O)N(Cc1nccn1C)C1CC1
InChIInChI=1S/C13H21N3O2S/c1-15-7-6-14-12(15)9-16(10-3-4-10)13(18)11(17)5-8-19-2/h6-7,10-11,17H,3-5,8-9H2,1-2H3
InChIKeyPGPISHXXEUELMY-UHFFFAOYSA-N
XLogP1.03
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-hydroxy-4-(methylthio)-N-[(1-propyl-1H-imidazol-2-yl)methyl]butanamide
CID 91784851
1-(3-Hydroxythiomorpholin-4-yl)-4-(2-methylimidazol-1-yl)butan-1-one
CID 53646671
3-Methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-ol
CID 63976697
1-(1-Ethylimidazol-2-yl)-3-methylsulfanylpropan-1-ol
CID 63976892
1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-(methylthio)-1-oxo-2-butanol
CID 70767836
1-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-4-(methylthio)-1-oxo-2-butanol
CID 70771246
1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-(methylthio)-1-oxo-2-butanol
CID 70782391
1-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-4-(methylthio)-1-oxobutan-2-ol
CID 72936255
2-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-(methylthio)butanamide
CID 77081218
N-cyclopropyl-4-hydroxy-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 79204215

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide (CID 90648674) is N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide is CSCCC(O)C(=O)N(Cc1nccn1C)C1CC1.
What is the InChIKey of N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is PGPISHXXEUELMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15-7-6-14-12(15)9-16(10-3-4-10)13(18)11(17)5-8-19-2/h6-7,10-11,17H,3-5,8-9H2,1-2H3.
What are the key properties of N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide?
N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 283.40 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 90648674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).