(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one

C19H25N3O2S — CID 99775491

IUPAC(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one
SMILESCC(C)[C@H](Sc1ncc(CO)n1C)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H25N3O2S/c1-13(2)17(25-19-20-11-15(12-23)21(19)3)18(24)22-10-6-8-14-7-4-5-9-16(14)22/h4-5,7,9,11,13,17,23H,6,8,10,12H2,1-3H3/t17-/m0/s1
InChIKeyAKFFBWVSNSDYCM-KRWDZBQOSA-N
MW359.50 g/mol
LogP3.01
Rot. Bonds5

About (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one

(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one (PubChem CID 99775491) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one
PubChem CID99775491
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one
SMILESCC(C)[C@H](Sc1ncc(CO)n1C)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H25N3O2S/c1-13(2)17(25-19-20-11-15(12-23)21(19)3)18(24)22-10-6-8-14-7-4-5-9-16(14)22/h4-5,7,9,11,13,17,23H,6,8,10,12H2,1-3H3/t17-/m0/s1
InChIKeyAKFFBWVSNSDYCM-KRWDZBQOSA-N
XLogP3.01
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 112815818
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 41159064
2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-prop-2-enylacetamide
CID 41342085
2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid
CID 116536652
N-butan-2-yl-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]acetamide
CID 113159104
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 70362593
N-benzyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108990709
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 18569160
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 29248826
(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride
CID 119294288
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenoxypropan-1-one
CID 2904377

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one?
The IUPAC name of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one (CID 99775491) is (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one?
The canonical SMILES for (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one is CC(C)[C@H](Sc1ncc(CO)n1C)C(=O)N1CCCc2ccccc21.
What is the InChIKey of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one?
The InChIKey is AKFFBWVSNSDYCM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-13(2)17(25-19-20-11-15(12-23)21(19)3)18(24)22-10-6-8-14-7-4-5-9-16(14)22/h4-5,7,9,11,13,17,23H,6,8,10,12H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one?
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one has a molecular weight of 359.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-3-methylbutan-1-one is sourced from PubChem (CID 99775491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).