N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C19H22ClFN2O2S — CID 46527259

IUPACN-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)C(NC(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C19H22ClFN2O2S/c1-4-23(11-15-9-10-16(20)26-15)19(25)17(12(2)3)22-18(24)13-5-7-14(21)8-6-13/h5-10,12,17H,4,11H2,1-3H3,(H,22,24)
InChIKeyBOADUGIIKASQGS-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]-4-fluorobenzamide

N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 46527259) 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]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID46527259
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]-4-fluorobenzamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)C(NC(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C19H22ClFN2O2S/c1-4-23(11-15-9-10-16(20)26-15)19(25)17(12(2)3)22-18(24)13-5-7-14(21)8-6-13/h5-10,12,17H,4,11H2,1-3H3,(H,22,24)
InChIKeyBOADUGIIKASQGS-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]-2-fluorobenzamide
CID 46527264
N-[1-[ethyl(thiophen-2-ylmethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 134014402
N-[1-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 78796304
(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
(5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55925620
4-fluoro-N-[3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 86920284
N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51177345
N-[1-[butyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 78795819
4-chloro-N-[1-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55368558
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(propan-2-ylamino)acetamide
CID 60683294
4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 38735611

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 46527259) is N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CCN(Cc1ccc(Cl)s1)C(=O)C(NC(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is BOADUGIIKASQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O2S/c1-4-23(11-15-9-10-16(20)26-15)19(25)17(12(2)3)22-18(24)13-5-7-14(21)8-6-13/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]-4-fluorobenzamide?
N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-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]-4-fluorobenzamide is sourced from PubChem (CID 46527259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).