N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C25H33N3O4S — CID 37288622

IUPACN-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc([C@@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2)N2CCOCC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-31-21-10-8-19(9-11-21)23(28-13-15-32-16-14-28)18-26-25(30)22(12-17-33-2)27-24(29)20-6-4-3-5-7-20/h3-11,22-23H,12-18H2,1-2H3,(H,26,30)(H,27,29)/t22-,23+/m0/s1
InChIKeyCNPKORCIJQVNEL-XZOQPEGZSA-N
MW471.62 g/mol
LogP2.74
Rot. Bonds11

About N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 37288622) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID37288622
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc([C@@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2)N2CCOCC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-31-21-10-8-19(9-11-21)23(28-13-15-32-16-14-28)18-26-25(30)22(12-17-33-2)27-24(29)20-6-4-3-5-7-20/h3-11,22-23H,12-18H2,1-2H3,(H,26,30)(H,27,29)/t22-,23+/m0/s1
InChIKeyCNPKORCIJQVNEL-XZOQPEGZSA-N
XLogP2.74
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 43006661
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,2-diphenylacetamide
CID 2467575
2-(benzenesulfonamido)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-phenylethyl)butanamide
CID 55574026
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(phenylcarbamoylamino)benzamide
CID 95343423
4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 31460518
4-methoxy-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 17011129
2-(benzenesulfonamido)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methylsulfanylbutanamide
CID 55331547
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 43006637
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 30834690
2-benzhydryloxy-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 55358314
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 7496625
N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43050505

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 37288622) is N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is COc1ccc([C@@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2)N2CCOCC2)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is CNPKORCIJQVNEL-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-31-21-10-8-19(9-11-21)23(28-13-15-32-16-14-28)18-26-25(30)22(12-17-33-2)27-24(29)20-6-4-3-5-7-20/h3-11,22-23H,12-18H2,1-2H3,(H,26,30)(H,27,29)/t22-,23+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 471.62 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 37288622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).