N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C22H23N3O4S2 — CID 176658332

IUPACN-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCO[C@H]1CCN(S(=O)(=O)c2ccccc2)c2ccc(-c3sc(NC(C)=O)nc3C)cc21
InChIInChI=1S/C22H23N3O4S2/c1-14-21(30-22(23-14)24-15(2)26)16-9-10-19-18(13-16)20(29-3)11-12-25(19)31(27,28)17-7-5-4-6-8-17/h4-10,13,20H,11-12H2,1-3H3,(H,23,24,26)/t20-/m0/s1
InChIKeyNLFZXJBFCROTGD-FQEVSTJZSA-N
MW457.58 g/mol
LogP4.36
Rot. Bonds5

About N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 176658332) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID176658332
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC NameN-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCO[C@H]1CCN(S(=O)(=O)c2ccccc2)c2ccc(-c3sc(NC(C)=O)nc3C)cc21
InChIInChI=1S/C22H23N3O4S2/c1-14-21(30-22(23-14)24-15(2)26)16-9-10-19-18(13-16)20(29-3)11-12-25(19)31(27,28)17-7-5-4-6-8-17/h4-10,13,20H,11-12H2,1-3H3,(H,23,24,26)/t20-/m0/s1
InChIKeyNLFZXJBFCROTGD-FQEVSTJZSA-N
XLogP4.36
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 176658335
N-[5-[1-[4-(2-bromoacetyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 176658378
N-[4-methyl-5-[1-(1-methylimidazol-2-yl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]acetamide
CID 176658367
N-[5-[1-(2,3-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 176658442
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 39189814
1-(benzenesulfonyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 6498125
N-[5-[3-(2-hydroxyethylsulfamoyl)phenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87061286
N-[5-[5-(4-hydroxypiperidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 11998799
N-[5-[5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 11998681
N-[4-methyl-5-[3-(2-methylimidazol-1-yl)-4-methylsulfonylphenyl]-1,3-thiazol-2-yl]acetamide
CID 87061343
N-[4-methyl-5-(5-piperazin-1-ylsulfonylthiophen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 11998676
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 176658332) is N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CO[C@H]1CCN(S(=O)(=O)c2ccccc2)c2ccc(-c3sc(NC(C)=O)nc3C)cc21.
What is the InChIKey of N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is NLFZXJBFCROTGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-14-21(30-22(23-14)24-15(2)26)16-9-10-19-18(13-16)20(29-3)11-12-25(19)31(27,28)17-7-5-4-6-8-17/h4-10,13,20H,11-12H2,1-3H3,(H,23,24,26)/t20-/m0/s1.
What are the key properties of N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4S)-1-(benzenesulfonyl)-4-methoxy-3,4-dihydro-2H-quinolin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 176658332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).