N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C19H22ClFN2O2S — CID 46527264

IUPACN-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)C(NC(=O)c1ccccc1F)C(C)C
InChIInChI=1S/C19H22ClFN2O2S/c1-4-23(11-13-9-10-16(20)26-13)19(25)17(12(2)3)22-18(24)14-7-5-6-8-15(14)21/h5-10,12,17H,4,11H2,1-3H3,(H,22,24)
InChIKeyAAZBTSFKRKBEBI-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.34
Rot. Bonds7

About N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 46527264) has the molecular formula C19H22ClFN2O2S and a molecular weight of 396.92 g/mol. Its IUPAC name is N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID46527264
Molecular FormulaC19H22ClFN2O2S
Molecular Weight396.92 g/mol
Exact Mass396.11
IUPAC NameN-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)C(NC(=O)c1ccccc1F)C(C)C
InChIInChI=1S/C19H22ClFN2O2S/c1-4-23(11-13-9-10-16(20)26-13)19(25)17(12(2)3)22-18(24)14-7-5-6-8-15(14)21/h5-10,12,17H,4,11H2,1-3H3,(H,22,24)
InChIKeyAAZBTSFKRKBEBI-UHFFFAOYSA-N
XLogP4.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 46527259
N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55587983
N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 112817434
2-chloro-N-[(2S)-1-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 97191731
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-phenoxypropanamide
CID 42891269
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-phenylpentanamide
CID 55361168
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-fluorobenzamide
CID 47168597
N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55330671
N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55361039
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-methyl-3-phenylpropanamide;hydrochloride
CID 119688298
(2S)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,3-dimethylbutanamide
CID 61163680
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbutanamide
CID 60938073

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 46527264) is N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CCN(Cc1ccc(Cl)s1)C(=O)C(NC(=O)c1ccccc1F)C(C)C.
What is the InChIKey of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is AAZBTSFKRKBEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O2S/c1-4-23(11-13-9-10-16(20)26-13)19(25)17(12(2)3)22-18(24)14-7-5-6-8-15(14)21/h5-10,12,17H,4,11H2,1-3H3,(H,22,24).
What are the key properties of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 396.92 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 46527264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).