N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C21H23BrF2N2O3S — CID 143107709

IUPACN-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1CCS(=O)c2ccc(Br)cc21
InChIInChI=1S/C21H23BrF2N2O3S/c1-12(27)26-19(8-13-6-15(23)10-16(24)7-13)20(28)11-25-18-4-5-30(29)21-3-2-14(22)9-17(18)21/h2-3,6-7,9-10,18-20,25,28H,4-5,8,11H2,1H3,(H,26,27)
InChIKeyMXIDLIABAVNHNN-UHFFFAOYSA-N
MW501.39 g/mol
LogP2.98
Rot. Bonds7

About N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 143107709) has the molecular formula C21H23BrF2N2O3S and a molecular weight of 501.39 g/mol. Its IUPAC name is N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID143107709
Molecular FormulaC21H23BrF2N2O3S
Molecular Weight501.39 g/mol
Exact Mass500.06
IUPAC NameN-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1CCS(=O)c2ccc(Br)cc21
InChIInChI=1S/C21H23BrF2N2O3S/c1-12(27)26-19(8-13-6-15(23)10-16(24)7-13)20(28)11-25-18-4-5-30(29)21-3-2-14(22)9-17(18)21/h2-3,6-7,9-10,18-20,25,28H,4-5,8,11H2,1H3,(H,26,27)
InChIKeyMXIDLIABAVNHNN-UHFFFAOYSA-N
XLogP2.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 143107694
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[(2S,3R)-4-[[(1S)-7-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 73356673
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68536936
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10319857
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]acetamide
CID 68667937
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68668407
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide
CID 68536139
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68534506
N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 10341947
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68536310
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 143107709) is N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1CCS(=O)c2ccc(Br)cc21.
What is the InChIKey of N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is MXIDLIABAVNHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF2N2O3S/c1-12(27)26-19(8-13-6-15(23)10-16(24)7-13)20(28)11-25-18-4-5-30(29)21-3-2-14(22)9-17(18)21/h2-3,6-7,9-10,18-20,25,28H,4-5,8,11H2,1H3,(H,26,27).
What are the key properties of N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 501.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 143107709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).