2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide

C27H30N2O4S — CID 43062598

IUPAC2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NCc1ccccc1COc1ccccc1
InChIInChI=1S/C27H30N2O4S/c1-32-25-15-9-8-14-23(25)26(30)29-24(16-17-34-2)27(31)28-18-20-10-6-7-11-21(20)19-33-22-12-4-3-5-13-22/h3-15,24H,16-19H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyAQFPKTKTFGMVSG-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.44
Rot. Bonds12

About 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide

2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 43062598) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
PubChem CID43062598
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NCc1ccccc1COc1ccccc1
InChIInChI=1S/C27H30N2O4S/c1-32-25-15-9-8-14-23(25)26(30)29-24(16-17-34-2)27(31)28-18-20-10-6-7-11-21(20)19-33-22-12-4-3-5-13-22/h3-15,24H,16-19H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyAQFPKTKTFGMVSG-UHFFFAOYSA-N
XLogP4.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide with MolForge

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Related Compounds

2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43062435
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
CID 55981451
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-phenylmethoxy-4-pyridinyl)methylamino]butan-2-yl]benzamide
CID 55707207
N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55752115
2-methoxy-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55749351
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]butan-2-yl]benzamide
CID 55693632
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]butan-2-yl]benzamide
CID 49208295

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 43062598) is 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NCc1ccccc1COc1ccccc1.
What is the InChIKey of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is AQFPKTKTFGMVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-32-25-15-9-8-14-23(25)26(30)29-24(16-17-34-2)27(31)28-18-20-10-6-7-11-21(20)19-33-22-12-4-3-5-13-22/h3-15,24H,16-19H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide?
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 478.61 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 43062598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).