4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide

C18H21FN2O2S — CID 38735611

IUPAC4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N(C)Cc1cccs1
InChIInChI=1S/C18H21FN2O2S/c1-12(2)16(18(23)21(3)11-15-5-4-10-24-15)20-17(22)13-6-8-14(19)9-7-13/h4-10,12,16H,11H2,1-3H3,(H,20,22)/t16-/m1/s1
InChIKeyWGOHMYXPJPNVOE-MRXNPFEDSA-N
MW348.44 g/mol
LogP3.30
Rot. Bonds6

About 4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide

4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 38735611) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
PubChem CID38735611
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N(C)Cc1cccs1
InChIInChI=1S/C18H21FN2O2S/c1-12(2)16(18(23)21(3)11-15-5-4-10-24-15)20-17(22)13-6-8-14(19)9-7-13/h4-10,12,16H,11H2,1-3H3,(H,20,22)/t16-/m1/s1
InChIKeyWGOHMYXPJPNVOE-MRXNPFEDSA-N
XLogP3.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[ethyl(thiophen-2-ylmethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 134014402
4-methoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 7997601
(2R)-2-acetamido-N,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 7779914
N-[1-[(4-fluorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195706
4-fluoro-N-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 18114254
N-[1-[butyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 78795819
4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 42904951
N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55580507
4-fluoro-N-[3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 86920284
4-fluoro-N-[3-methyl-1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 86929167
4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 46412991
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9472163

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide (CID 38735611) is 4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide is CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N(C)Cc1cccs1.
What is the InChIKey of 4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is WGOHMYXPJPNVOE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-12(2)16(18(23)21(3)11-15-5-4-10-24-15)20-17(22)13-6-8-14(19)9-7-13/h4-10,12,16H,11H2,1-3H3,(H,20,22)/t16-/m1/s1.
What are the key properties of 4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 348.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 38735611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).