N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide

C17H19BrN2O2S — CID 78802835

IUPACN-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C17H19BrN2O2S/c1-20(11-13-4-6-15(18)7-5-13)16(21)3-2-9-19-17(22)14-8-10-23-12-14/h4-8,10,12H,2-3,9,11H2,1H3,(H,19,22)
InChIKeyWBNOVOLIRNTHOO-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.68
Rot. Bonds7

About N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 78802835) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID78802835
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC NameN-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C17H19BrN2O2S/c1-20(11-13-4-6-15(18)7-5-13)16(21)3-2-9-19-17(22)14-8-10-23-12-14/h4-8,10,12H,2-3,9,11H2,1H3,(H,19,22)
InChIKeyWBNOVOLIRNTHOO-UHFFFAOYSA-N
XLogP3.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.68
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

N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 78803151
N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 24516673
N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 78803022
N-[3-[(4-bromophenyl)methyl-methylamino]-3-oxopropyl]benzamide
CID 30877774
N-[3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 18113918
N-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 18164911
N-[4-[2-(4-methoxyphenoxy)ethyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 31285164
N-[4-[(4-tert-butylphenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 39757925
N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51181138
1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236446
N-[(4-bromophenyl)methyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
CID 134057080
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 18272017

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide (CID 78802835) is N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide is CN(Cc1ccc(Br)cc1)C(=O)CCCNC(=O)c1ccsc1.
What is the InChIKey of N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is WBNOVOLIRNTHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c1-20(11-13-4-6-15(18)7-5-13)16(21)3-2-9-19-17(22)14-8-10-23-12-14/h4-8,10,12H,2-3,9,11H2,1H3,(H,19,22).
What are the key properties of N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 395.32 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 78802835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).