4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide

C22H23N3O3S2 — CID 41078869

IUPAC4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](CCSC)C(=O)Nc2ccc(-c3nccs3)cc2)cc1
InChIInChI=1S/C22H23N3O3S2/c1-28-18-9-5-15(6-10-18)20(26)25-19(11-13-29-2)21(27)24-17-7-3-16(4-8-17)22-23-12-14-30-22/h3-10,12,14,19H,11,13H2,1-2H3,(H,24,27)(H,25,26)/t19-/m1/s1
InChIKeyRNFRODMYNAPGNL-LJQANCHMSA-N
MW441.58 g/mol
LogP4.31
Rot. Bonds9

About 4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide

4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide (PubChem CID 41078869) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide
PubChem CID41078869
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](CCSC)C(=O)Nc2ccc(-c3nccs3)cc2)cc1
InChIInChI=1S/C22H23N3O3S2/c1-28-18-9-5-15(6-10-18)20(26)25-19(11-13-29-2)21(27)24-17-7-3-16(4-8-17)22-23-12-14-30-22/h3-10,12,14,19H,11,13H2,1-2H3,(H,24,27)(H,25,26)/t19-/m1/s1
InChIKeyRNFRODMYNAPGNL-LJQANCHMSA-N
XLogP4.31
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9468416
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786
N-[2-[[1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 52988582
N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761
2-(4-methoxyphenyl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 8795536
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 9479269
N-[(2R)-1-(2-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40973294
4-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide
CID 55943190
6-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1H-indole-2-carboxamide
CID 51703534

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide (CID 41078869) is 4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide is COc1ccc(C(=O)N[C@H](CCSC)C(=O)Nc2ccc(-c3nccs3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide?
The InChIKey is RNFRODMYNAPGNL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-28-18-9-5-15(6-10-18)20(26)25-19(11-13-29-2)21(27)24-17-7-3-16(4-8-17)22-23-12-14-30-22/h3-10,12,14,19H,11,13H2,1-2H3,(H,24,27)(H,25,26)/t19-/m1/s1.
What are the key properties of 4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide?
4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide has a molecular weight of 441.58 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide is sourced from PubChem (CID 41078869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).