N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen

C22H25FN2O2S — CID 144900959

IUPACN-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen
SMILESCc1ccc(F)cc1NC(=O)C(CCc1ccccc1)NC(=O)c1cccs1.[H][H].[H][H]
InChIInChI=1S/C22H21FN2O2S.2H2/c1-15-9-11-17(23)14-19(15)25-21(26)18(12-10-16-6-3-2-4-7-16)24-22(27)20-8-5-13-28-20;;/h2-9,11,13-14,18H,10,12H2,1H3,(H,24,27)(H,25,26);2*1H
InChIKeyCFXYWFXOXSVXRU-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.06
Rot. Bonds7

About N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen

N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen (PubChem CID 144900959) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen
PubChem CID144900959
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC NameN-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen
SMILESCc1ccc(F)cc1NC(=O)C(CCc1ccccc1)NC(=O)c1cccs1.[H][H].[H][H]
InChIInChI=1S/C22H21FN2O2S.2H2/c1-15-9-11-17(23)14-19(15)25-21(26)18(12-10-16-6-3-2-4-7-16)24-22(27)20-8-5-13-28-20;;/h2-9,11,13-14,18H,10,12H2,1H3,(H,24,27)(H,25,26);2*1H
InChIKeyCFXYWFXOXSVXRU-UHFFFAOYSA-N
XLogP5.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[1-(5-fluoro-2-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296500
N-[1-(4-chloro-2-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 55345705
N-[1-(4-methyl-3-sulfamoylanilino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 42917748
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 18076313
N-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2428943
N-[1-(1-hydroxybutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 110878206
2-bromo-N-[1-(5-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 134062578
N-[1-[(2,4-difluorophenyl)methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 55536599
N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24635520
N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195159
N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 144900945
N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24548282

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen?
The IUPAC name of N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen (CID 144900959) is N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen?
The canonical SMILES for N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen is Cc1ccc(F)cc1NC(=O)C(CCc1ccccc1)NC(=O)c1cccs1.[H][H].[H][H].
What is the InChIKey of N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen?
The InChIKey is CFXYWFXOXSVXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S.2H2/c1-15-9-11-17(23)14-19(15)25-21(26)18(12-10-16-6-3-2-4-7-16)24-22(27)20-8-5-13-28-20;;/h2-9,11,13-14,18H,10,12H2,1H3,(H,24,27)(H,25,26);2*1H.
What are the key properties of N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen?
N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen has a molecular weight of 400.52 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 144900959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).