methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C21H21N3O2S — CID 10110264

IUPACmethyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@H](Nc2nc(-c3ccccc3)cs2)C[C@H]1C
InChIInChI=1S/C21H21N3O2S/c1-14-12-17(16-10-6-7-11-19(16)24(14)21(25)26-2)22-20-23-18(13-27-20)15-8-4-3-5-9-15/h3-11,13-14,17H,12H2,1-2H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyRXTINSGKEDGHMC-PBHICJAKSA-N
MW379.49 g/mol
LogP5.33
Rot. Bonds3

About methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 10110264) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID10110264
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Namemethyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@H](Nc2nc(-c3ccccc3)cs2)C[C@H]1C
InChIInChI=1S/C21H21N3O2S/c1-14-12-17(16-10-6-7-11-19(16)24(14)21(25)26-2)22-20-23-18(13-27-20)15-8-4-3-5-9-15/h3-11,13-14,17H,12H2,1-2H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyRXTINSGKEDGHMC-PBHICJAKSA-N
XLogP5.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

methyl N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 47299409
1-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)amino]pyrrolidin-2-one
CID 71921220
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 713549
3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one
CID 133388009
1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 46931338
methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate
CID 3949957
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1114765
1-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 2238093
1-(2-methylpiperidin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-1-one
CID 133372121
4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate
CID 7283388
2-(2-methoxyethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 119670239

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 10110264) is methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccccc2[C@@H](Nc2nc(-c3ccccc3)cs2)C[C@H]1C.
What is the InChIKey of methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is RXTINSGKEDGHMC-PBHICJAKSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-12-17(16-10-6-7-11-19(16)24(14)21(25)26-2)22-20-23-18(13-27-20)15-8-4-3-5-9-15/h3-11,13-14,17H,12H2,1-2H3,(H,22,23)/t14-,17+/m1/s1.
What are the key properties of methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 379.49 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 10110264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).