N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide

C19H20F2N2O3S — CID 167750645

IUPACN-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESO=C(CCC(=O)c1cccs1)NCCCNC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O3S/c20-14-5-4-13(11-15(14)21)12-19(26)23-9-2-8-22-18(25)7-6-16(24)17-3-1-10-27-17/h1,3-5,10-11H,2,6-9,12H2,(H,22,25)(H,23,26)
InChIKeyQSXDCRLZBBTILP-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.85
Rot. Bonds10

About N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide

N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 167750645) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID167750645
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC NameN-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESO=C(CCC(=O)c1cccs1)NCCCNC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O3S/c20-14-5-4-13(11-15(14)21)12-19(26)23-9-2-8-22-18(25)7-6-16(24)17-3-1-10-27-17/h1,3-5,10-11H,2,6-9,12H2,(H,22,25)(H,23,26)
InChIKeyQSXDCRLZBBTILP-UHFFFAOYSA-N
XLogP2.85
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.85
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-(3-aminopropyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796400
N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 34314674
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
4-oxo-4-thiophen-2-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594248
N-[3-(2-fluoro-5-methylanilino)-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9455258
N-(6-bromohexyl)-2-(3,4-difluorophenyl)acetamide
CID 107847518
4-oxo-4-thiophen-2-yl-N-(2,3,4-trifluorophenyl)butanamide
CID 2379110
4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide
CID 108743971
N-(4-aminopentyl)-2-(3,4-difluorophenyl)acetamide
CID 106122221
4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 18168670
N-[3-[2-(N-methylanilino)ethylamino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 24655114
N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9104484

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide (CID 167750645) is N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide is O=C(CCC(=O)c1cccs1)NCCCNC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is QSXDCRLZBBTILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c20-14-5-4-13(11-15(14)21)12-19(26)23-9-2-8-22-18(25)7-6-16(24)17-3-1-10-27-17/h1,3-5,10-11H,2,6-9,12H2,(H,22,25)(H,23,26).
What are the key properties of N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide?
N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 394.44 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 167750645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).