4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide

C24H26N2O5S3 — CID 158226955

IUPAC4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)Cc2nc(-c3ccccc3)cs2)cc1S(C)(=O)=O
InChIInChI=1S/C24H26N2O5S3/c1-31-21-10-9-17(13-22(21)34(3,29)30)24(28)26-18(11-12-32-2)20(27)14-23-25-19(15-33-23)16-7-5-4-6-8-16/h4-10,13,15,18H,11-12,14H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyLINRTJHWZPCQPT-SFHVURJKSA-N
MW518.68 g/mol
LogP3.89
Rot. Bonds11

About 4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide

4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide (PubChem CID 158226955) has the molecular formula C24H26N2O5S3 and a molecular weight of 518.68 g/mol. Its IUPAC name is 4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide
PubChem CID158226955
Molecular FormulaC24H26N2O5S3
Molecular Weight518.68 g/mol
Exact Mass518.10
IUPAC Name4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)Cc2nc(-c3ccccc3)cs2)cc1S(C)(=O)=O
InChIInChI=1S/C24H26N2O5S3/c1-31-21-10-9-17(13-22(21)34(3,29)30)24(28)26-18(11-12-32-2)20(27)14-23-25-19(15-33-23)16-7-5-4-6-8-16/h4-10,13,15,18H,11-12,14H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyLINRTJHWZPCQPT-SFHVURJKSA-N
XLogP3.89
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane
CID 158101924
(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;3-methylbenzoic acid;3-methyl-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide
CID 158586673
4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide
CID 161010855
N-[(3S)-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)heptan-3-yl]benzamide
CID 157226633
ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen
CID 153333106
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane
CID 161463731
N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 167834726
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137
4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371580
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid
CID 139370758

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide?
The IUPAC name of 4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide (CID 158226955) is 4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for 4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide is COc1ccc(C(=O)N[C@@H](CCSC)C(=O)Cc2nc(-c3ccccc3)cs2)cc1S(C)(=O)=O.
What is the InChIKey of 4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide?
The InChIKey is LINRTJHWZPCQPT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N2O5S3/c1-31-21-10-9-17(13-22(21)34(3,29)30)24(28)26-18(11-12-32-2)20(27)14-23-25-19(15-33-23)16-7-5-4-6-8-16/h4-10,13,15,18H,11-12,14H2,1-3H3,(H,26,28)/t18-/m0/s1.
What are the key properties of 4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide?
4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide has a molecular weight of 518.68 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 158226955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).