N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide

C16H21N3O3S — CID 70096985

IUPACN-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide
SMILESC[C@H](O)[C@@H](CCc1ccccc1S(C)=O)NC(=O)c1cnc[nH]1
InChIInChI=1S/C16H21N3O3S/c1-11(20)13(19-16(21)14-9-17-10-18-14)8-7-12-5-3-4-6-15(12)23(2)22/h3-6,9-11,13,20H,7-8H2,1-2H3,(H,17,18)(H,19,21)/t11-,13+,23?/m0/s1
InChIKeyUBBQNLIQCOCHGZ-OMXQOFPFSA-N
MW335.43 g/mol
LogP1.26
Rot. Bonds7

About N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide

N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide (PubChem CID 70096985) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide
PubChem CID70096985
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide
SMILESC[C@H](O)[C@@H](CCc1ccccc1S(C)=O)NC(=O)c1cnc[nH]1
InChIInChI=1S/C16H21N3O3S/c1-11(20)13(19-16(21)14-9-17-10-18-14)8-7-12-5-3-4-6-15(12)23(2)22/h3-6,9-11,13,20H,7-8H2,1-2H3,(H,17,18)(H,19,21)/t11-,13+,23?/m0/s1
InChIKeyUBBQNLIQCOCHGZ-OMXQOFPFSA-N
XLogP1.26
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4S)-4-hydroxy-1-naphthalen-1-ylpentan-3-yl]-1H-imidazole-5-carboxamide
CID 70203096
N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
CID 70097242
N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
CID 70098682
N-[(2S,3R)-2-hydroxy-6-naphthalen-2-ylhexan-3-yl]-1H-imidazole-5-carboxamide
CID 70040039
N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
CID 67015039
N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
CID 67013111
N-[(1S)-1-phenylethyl]-1H-imidazole-5-carboxamide
CID 141124436
N-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxamide
CID 141124408
N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-1H-imidazole-5-carboxamide
CID 141300351
N-(2,6-diethylphenyl)-1H-imidazole-5-carboxamide
CID 110684342
N-[(2R)-1-aminopropan-2-yl]-1H-imidazole-5-carboxamide
CID 104877130
N-[(2-chlorophenyl)methyl]-1H-imidazole-5-carboxamide
CID 110684269

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide (CID 70096985) is N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide is C[C@H](O)[C@@H](CCc1ccccc1S(C)=O)NC(=O)c1cnc[nH]1.
What is the InChIKey of N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide?
The InChIKey is UBBQNLIQCOCHGZ-OMXQOFPFSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-11(20)13(19-16(21)14-9-17-10-18-14)8-7-12-5-3-4-6-15(12)23(2)22/h3-6,9-11,13,20H,7-8H2,1-2H3,(H,17,18)(H,19,21)/t11-,13+,23?/m0/s1.
What are the key properties of N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide?
N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-hydroxy-1-(2-methylsulfinylphenyl)pentan-3-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 70096985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).