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

C24H31N3O3S — CID 55981451

IUPAC2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NCc1ccccc1N1CCCC1
InChIInChI=1S/C24H31N3O3S/c1-30-22-12-6-4-10-19(22)23(28)26-20(13-16-31-2)24(29)25-17-18-9-3-5-11-21(18)27-14-7-8-15-27/h3-6,9-12,20H,7-8,13-17H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyKFHNFPHZWVAXDG-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.46
Rot. Bonds10

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

2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide (PubChem CID 55981451) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
PubChem CID55981451
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NCc1ccccc1N1CCCC1
InChIInChI=1S/C24H31N3O3S/c1-30-22-12-6-4-10-19(22)23(28)26-20(13-16-31-2)24(29)25-17-18-9-3-5-11-21(18)27-14-7-8-15-27/h3-6,9-12,20H,7-8,13-17H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyKFHNFPHZWVAXDG-UHFFFAOYSA-N
XLogP3.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)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
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 43062598
2-methoxy-N-[1-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55979629
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
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
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]butan-2-yl]benzamide
CID 55693632
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]butan-2-yl]benzamide
CID 49208295
2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 56544277
N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55963868
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide (CID 55981451) is 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NCc1ccccc1N1CCCC1.
What is the InChIKey of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide?
The InChIKey is KFHNFPHZWVAXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-30-22-12-6-4-10-19(22)23(28)26-20(13-16-31-2)24(29)25-17-18-9-3-5-11-21(18)27-14-7-8-15-27/h3-6,9-12,20H,7-8,13-17H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide?
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide has a molecular weight of 441.60 g/mol, XLogP of 3.46, 10 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-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55981451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).