N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide

C23H22F2N4O4 — CID 143146718

IUPACN-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESC=C[C@H](NC(=O)c1coc(-c2ccc(OC)c3nc(C(C)(F)F)ccc23)n1)C(=O)N1CCC1
InChIInChI=1S/C23H22F2N4O4/c1-4-15(22(31)29-10-5-11-29)26-20(30)16-12-33-21(27-16)14-6-8-17(32-3)19-13(14)7-9-18(28-19)23(2,24)25/h4,6-9,12,15H,1,5,10-11H2,2-3H3,(H,26,30)/t15-/m0/s1
InChIKeyAMOXZNXDBZHVKD-HNNXBMFYSA-N
MW456.45 g/mol
LogP3.53
Rot. Bonds7

About N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide

N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 143146718) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID143146718
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC NameN-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESC=C[C@H](NC(=O)c1coc(-c2ccc(OC)c3nc(C(C)(F)F)ccc23)n1)C(=O)N1CCC1
InChIInChI=1S/C23H22F2N4O4/c1-4-15(22(31)29-10-5-11-29)26-20(30)16-12-33-21(27-16)14-6-8-17(32-3)19-13(14)7-9-18(28-19)23(2,24)25/h4,6-9,12,15H,1,5,10-11H2,2-3H3,(H,26,30)/t15-/m0/s1
InChIKeyAMOXZNXDBZHVKD-HNNXBMFYSA-N
XLogP3.53
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 143146876
[5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 162551357
[5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane
CID 143146882
5-(1-aminoprop-2-ynyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(piperidine-1-carbonyl)cyclopropyl]-1,3-oxazole-4-carboxamide
CID 143146923
[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 143146952
2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid
CID 70330513
1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 70329981
2-(4-methoxy-2,3-dimethylphenyl)-1,3-oxazole-4-carboxylic acid
CID 82479704
5-[(2R)-2-aminobut-3-enyl]-2-[2-(3-fluorohexan-3-yl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 143146460
[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 143146921
[4-ethenyl-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]methanamine
CID 70328908
5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 143146404

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 143146718) is N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide is C=C[C@H](NC(=O)c1coc(-c2ccc(OC)c3nc(C(C)(F)F)ccc23)n1)C(=O)N1CCC1.
What is the InChIKey of N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is AMOXZNXDBZHVKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-4-15(22(31)29-10-5-11-29)26-20(30)16-12-33-21(27-16)14-6-8-17(32-3)19-13(14)7-9-18(28-19)23(2,24)25/h4,6-9,12,15H,1,5,10-11H2,2-3H3,(H,26,30)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide?
N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 456.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azetidin-1-yl)-1-oxobut-3-en-2-yl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 143146718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).