2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide

C13H21N3O2S — CID 91777734

IUPAC2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCCC(O)C(=O)NCC1(Cn2ccnc2)CC1
InChIInChI=1S/C13H21N3O2S/c1-19-7-2-11(17)12(18)15-8-13(3-4-13)9-16-6-5-14-10-16/h5-6,10-11,17H,2-4,7-9H2,1H3,(H,15,18)
InChIKeyNKYUEOABJDCTKA-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.89
Rot. Bonds8

About 2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide

2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide (PubChem CID 91777734) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide
PubChem CID91777734
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCCC(O)C(=O)NCC1(Cn2ccnc2)CC1
InChIInChI=1S/C13H21N3O2S/c1-19-7-2-11(17)12(18)15-8-13(3-4-13)9-16-6-5-14-10-16/h5-6,10-11,17H,2-4,7-9H2,1H3,(H,15,18)
InChIKeyNKYUEOABJDCTKA-UHFFFAOYSA-N
XLogP0.89
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 90682454
2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-(methylthio)butanamide
CID 91763602
2-hydroxy-4-(methylthio)-N-[(1-propyl-1H-imidazol-2-yl)methyl]butanamide
CID 91784851
3,3,3-trifluoro-2-hydroxy-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}propanamide
CID 56864215
(2S)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide
CID 95455985
(2R)-3,3,3-trifluoro-2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]propanamide
CID 95455986
3-[(2-Hydroxy-3-methylbutyl)amino]-1-imidazol-1-ylpropan-1-one
CID 70926522
N-(2-cyclopropyl-2-hydroxyethyl)-3-imidazol-1-ylpropanamide
CID 63294444
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
2-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-(methylthio)butanamide
CID 77081218
N-cyclopropyl-2-hydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(methylthio)butanamide
CID 90648674

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide (CID 91777734) is 2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide is CSCCC(O)C(=O)NCC1(Cn2ccnc2)CC1.
What is the InChIKey of 2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide?
The InChIKey is NKYUEOABJDCTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-19-7-2-11(17)12(18)15-8-13(3-4-13)9-16-6-5-14-10-16/h5-6,10-11,17H,2-4,7-9H2,1H3,(H,15,18).
What are the key properties of 2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide?
2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 283.40 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 91777734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).