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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Related Compounds

N-((S)-1-((S)-1-(4-(3-(dimethylamino)propoxy)benzyl)pyrrolidin-3-ylamino)-4-methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxamide
CID 10120078
Thiophene derivative, 3f
CID 25023799
N-(4-Methoxy-benzyl)-2-thiophen-2-yl-acetamide
CID 670019
N-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5147612
2-(4-Isopropyl-phenyl)-N-(4-methoxy-benzyl)-2-[(2-methoxy-ethyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3210926
4-[(1-{[2-Oxo-2-(thiophen-3-yl)ethyl]amino}cyclopentyl)methoxy]benzamide
CID 16725905
4-[(2R)-2-{[2-oxo-2-(thiophen-3-yl)ethyl]amino}propoxy]benzamide
CID 23647085
4-(Benzyloxy)-N-[(2s,3r)-3-Hydroxy-1-{[(2s)-1-{[(3-Methylthiophen-2-Yl)methyl]amino}-1-Oxo-4-Phenylbutan-2-Yl]amino}-1-Oxobutan-2-Yl]benzamide
CID 52943040
N-(Cyclopentylcarbamoyl-thiophen-2-yl-methyl)-2,2,2-trifluoro-N-[2-(4-methoxy-phenyl)-ethyl]-acetamide
CID 3153715
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 1246974
2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide
CID 2104820
N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146379

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).