2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide

C24H32N2O3S — CID 132711031

IUPAC2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1cccc(CN(C(=O)CSCc2ccccc2)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H32N2O3S/c1-18(23(28)25-24(2,3)4)26(15-20-12-9-13-21(14-20)29-5)22(27)17-30-16-19-10-7-6-8-11-19/h6-14,18H,15-17H2,1-5H3,(H,25,28)
InChIKeyHEWKXARGJFPSEA-UHFFFAOYSA-N
MW428.60 g/mol
LogP4.26
Rot. Bonds9

About 2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide

2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 132711031) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID132711031
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1cccc(CN(C(=O)CSCc2ccccc2)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H32N2O3S/c1-18(23(28)25-24(2,3)4)26(15-20-12-9-13-21(14-20)29-5)22(27)17-30-16-19-10-7-6-8-11-19/h6-14,18H,15-17H2,1-5H3,(H,25,28)
InChIKeyHEWKXARGJFPSEA-UHFFFAOYSA-N
XLogP4.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132715886
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133220793
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132946532
N-tert-butyl-2-[(3-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132704905
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 132711062
(2R)-2-[(3-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 100516859
N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132710663
2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 132708392
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133145808
N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132707157
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132669586

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide (CID 132711031) is 2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide is COc1cccc(CN(C(=O)CSCc2ccccc2)C(C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is HEWKXARGJFPSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-18(23(28)25-24(2,3)4)26(15-20-12-9-13-21(14-20)29-5)22(27)17-30-16-19-10-7-6-8-11-19/h6-14,18H,15-17H2,1-5H3,(H,25,28).
What are the key properties of 2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 428.60 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132711031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).