(2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C19H23N3O2S — CID 95190329

IUPAC(2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESC[C@@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C19H23N3O2S/c1-11-9-13(16(20)23)12-7-5-6-8-14(12)22(11)17(24)15-10-21-18(25-15)19(2,3)4/h5-8,10-11,13H,9H2,1-4H3,(H2,20,23)/t11-,13+/m1/s1
InChIKeyGIBUDTKRJKWQHP-YPMHNXCESA-N
MW357.48 g/mol
LogP3.45
Rot. Bonds2

About (2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 95190329) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID95190329
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESC[C@@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C19H23N3O2S/c1-11-9-13(16(20)23)12-7-5-6-8-14(12)22(11)17(24)15-10-21-18(25-15)19(2,3)4/h5-8,10-11,13H,9H2,1-4H3,(H2,20,23)/t11-,13+/m1/s1
InChIKeyGIBUDTKRJKWQHP-YPMHNXCESA-N
XLogP3.45
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(5-methylpyrazine-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxamide
CID 71943051
(2R,4S)-2-methyl-1-(5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxamide
CID 97002457
(2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935821
(2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 124856955
1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 55598551
1-(2-amino-2-oxoethyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 167920926
1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 69401406
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935811
(2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95151811
(2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 136585449
(2S,4S)-2-methyl-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95584191
(2-methyl-2,3-dihydroindol-1-yl)-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110863850

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 95190329) is (2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of (2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is GIBUDTKRJKWQHP-YPMHNXCESA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-11-9-13(16(20)23)12-7-5-6-8-14(12)22(11)17(24)15-10-21-18(25-15)19(2,3)4/h5-8,10-11,13H,9H2,1-4H3,(H2,20,23)/t11-,13+/m1/s1.
What are the key properties of (2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
(2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 95190329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).