N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide

C25H26N2O2S — CID 40771805

IUPACN-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide
SMILESCCC(=O)N1c2ccccc2[C@H](N(C(=O)Cc2cccs2)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C25H26N2O2S/c1-3-24(28)26-18(2)16-23(21-13-7-8-14-22(21)26)27(19-10-5-4-6-11-19)25(29)17-20-12-9-15-30-20/h4-15,18,23H,3,16-17H2,1-2H3/t18-,23+/m0/s1
InChIKeyXOWFNNZQWHRYMI-FDDCHVKYSA-N
MW418.56 g/mol
LogP5.60
Rot. Bonds5

About N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide

N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide (PubChem CID 40771805) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide
PubChem CID40771805
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC NameN-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide
SMILESCCC(=O)N1c2ccccc2[C@H](N(C(=O)Cc2cccs2)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C25H26N2O2S/c1-3-24(28)26-18(2)16-23(21-13-7-8-14-22(21)26)27(19-10-5-4-6-11-19)25(29)17-20-12-9-15-30-20/h4-15,18,23H,3,16-17H2,1-2H3/t18-,23+/m0/s1
InChIKeyXOWFNNZQWHRYMI-FDDCHVKYSA-N
XLogP5.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 17067365
N-[(2R,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
CID 1315658
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpentanamide
CID 6581067
N-[(2S,4S)-2-methyl-1-pentanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 7315666
N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093039
3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid
CID 69427262
1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone
CID 7381090
2-(4-methoxyphenoxy)-N-[(2R,4S)-1-[2-(4-methoxyphenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 1212272
2-(4-methoxyphenoxy)-N-[(2S,4R)-1-[2-(4-methoxyphenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 1212270
N-[(2S,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)benzamide
CID 40901409
N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 9499477
N-[(2R,4R)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-2-methyl-N-phenylpropanamide
CID 7299352

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide (CID 40771805) is N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide is CCC(=O)N1c2ccccc2[C@H](N(C(=O)Cc2cccs2)c2ccccc2)C[C@@H]1C.
What is the InChIKey of N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide?
The InChIKey is XOWFNNZQWHRYMI-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-3-24(28)26-18(2)16-23(21-13-7-8-14-22(21)26)27(19-10-5-4-6-11-19)25(29)17-20-12-9-15-30-20/h4-15,18,23H,3,16-17H2,1-2H3/t18-,23+/m0/s1.
What are the key properties of N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide?
N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide has a molecular weight of 418.56 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40771805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).