N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C20H25FN2O3S — CID 30857084

IUPACN-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)NCCCCOc1ccc(F)cc1
InChIInChI=1S/C20H25FN2O3S/c1-14(2)18(23-19(24)17-6-5-13-27-17)20(25)22-11-3-4-12-26-16-9-7-15(21)8-10-16/h5-10,13-14,18H,3-4,11-12H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyWHFLUNDBLGZREH-SFHVURJKSA-N
MW392.50 g/mol
LogP3.62
Rot. Bonds10

About N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 30857084) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID30857084
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC NameN-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)NCCCCOc1ccc(F)cc1
InChIInChI=1S/C20H25FN2O3S/c1-14(2)18(23-19(24)17-6-5-13-27-17)20(25)22-11-3-4-12-26-16-9-7-15(21)8-10-16/h5-10,13-14,18H,3-4,11-12H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyWHFLUNDBLGZREH-SFHVURJKSA-N
XLogP3.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 42921533
N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119432694
N-[1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119384385
N-[1-[1-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 134049210
N-[1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46613206
N-[3-methyl-1-oxo-1-[(4-phenylmethoxyphenyl)methylamino]butan-2-yl]thiophene-2-carboxamide
CID 55583269
N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 87006189
N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 43052212
N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195159
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 52524654
N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 123551290

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 30857084) is N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cccs1)C(=O)NCCCCOc1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is WHFLUNDBLGZREH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-14(2)18(23-19(24)17-6-5-13-27-17)20(25)22-11-3-4-12-26-16-9-7-15(21)8-10-16/h5-10,13-14,18H,3-4,11-12H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 30857084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).