N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide

C19H20ClFN2O2S — CID 51315143

IUPACN-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide
SMILESO=C(NCCCC(=O)N(Cc1c(F)cccc1Cl)C1CC1)c1cccs1
InChIInChI=1S/C19H20ClFN2O2S/c20-15-4-1-5-16(21)14(15)12-23(13-8-9-13)18(24)7-2-10-22-19(25)17-6-3-11-26-17/h1,3-6,11,13H,2,7-10,12H2,(H,22,25)
InChIKeyJGILGPZQYUXIJT-UHFFFAOYSA-N
MW394.90 g/mol
LogP4.24
Rot. Bonds8

About N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 51315143) has the molecular formula C19H20ClFN2O2S and a molecular weight of 394.90 g/mol. Its IUPAC name is N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID51315143
Molecular FormulaC19H20ClFN2O2S
Molecular Weight394.90 g/mol
Exact Mass394.09
IUPAC NameN-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide
SMILESO=C(NCCCC(=O)N(Cc1c(F)cccc1Cl)C1CC1)c1cccs1
InChIInChI=1S/C19H20ClFN2O2S/c20-15-4-1-5-16(21)14(15)12-23(13-8-9-13)18(24)7-2-10-22-19(25)17-6-3-11-26-17/h1,3-6,11,13H,2,7-10,12H2,(H,22,25)
InChIKeyJGILGPZQYUXIJT-UHFFFAOYSA-N
XLogP4.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide
CID 122568629
5-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpentanamide
CID 107909248
N-[4-[cyclopentyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 134060864
3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide
CID 56516235
N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-3-fluorobenzamide
CID 78835530
N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 31125148
2-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylbutanamide
CID 62855039
2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid
CID 43171140
N-[4-(cyclopropylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180198
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea
CID 121494478
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[4-[benzyl(cyclopropyl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 38252259

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide (CID 51315143) is N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide is O=C(NCCCC(=O)N(Cc1c(F)cccc1Cl)C1CC1)c1cccs1.
What is the InChIKey of N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is JGILGPZQYUXIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2S/c20-15-4-1-5-16(21)14(15)12-23(13-8-9-13)18(24)7-2-10-22-19(25)17-6-3-11-26-17/h1,3-6,11,13H,2,7-10,12H2,(H,22,25).
What are the key properties of N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 394.90 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 51315143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).