4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide

C18H22N2O3S — CID 2649382

IUPAC4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NCc2cccs2)C(C)C)cc1
InChIInChI=1S/C18H22N2O3S/c1-12(2)16(18(22)19-11-15-5-4-10-24-15)20-17(21)13-6-8-14(23-3)9-7-13/h4-10,12,16H,11H2,1-3H3,(H,19,22)(H,20,21)/t16-/m0/s1
InChIKeyATIOVHZPKHEYQS-INIZCTEOSA-N
MW346.45 g/mol
LogP2.83
Rot. Bonds7

About 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide

4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide (PubChem CID 2649382) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide
PubChem CID2649382
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NCc2cccs2)C(C)C)cc1
InChIInChI=1S/C18H22N2O3S/c1-12(2)16(18(22)19-11-15-5-4-10-24-15)20-17(21)13-6-8-14(23-3)9-7-13/h4-10,12,16H,11H2,1-3H3,(H,19,22)(H,20,21)/t16-/m0/s1
InChIKeyATIOVHZPKHEYQS-INIZCTEOSA-N
XLogP2.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide (CID 2649382) is 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide is COc1ccc(C(=O)N[C@H](C(=O)NCc2cccs2)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide?
The InChIKey is ATIOVHZPKHEYQS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12(2)16(18(22)19-11-15-5-4-10-24-15)20-17(21)13-6-8-14(23-3)9-7-13/h4-10,12,16H,11H2,1-3H3,(H,19,22)(H,20,21)/t16-/m0/s1.
What are the key properties of 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide?
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide has a molecular weight of 346.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]benzamide is sourced from PubChem (CID 2649382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).