3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide

C22H28N2O5S — CID 27708107

IUPAC3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
SMILESCOc1cc(C(=O)NCC(=O)NCCSCc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O5S/c1-15-5-7-16(8-6-15)14-30-10-9-23-20(25)13-24-22(26)17-11-18(27-2)21(29-4)19(12-17)28-3/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyBTEMHROBORXBIW-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.80
Rot. Bonds11

About 3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide

3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide (PubChem CID 27708107) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
PubChem CID27708107
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
SMILESCOc1cc(C(=O)NCC(=O)NCCSCc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O5S/c1-15-5-7-16(8-6-15)14-30-10-9-23-20(25)13-24-22(26)17-11-18(27-2)21(29-4)19(12-17)28-3/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyBTEMHROBORXBIW-UHFFFAOYSA-N
XLogP2.80
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]amino]ethyldisulfanyl]propanoic acid
CID 166425184
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CID 27646735
3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide
CID 27882769
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
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CID 99955364
4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 27882704
N-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 112991569
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,4,5-trimethoxybenzamide
CID 8961027
N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 55381578
2-(3-methoxyphenoxy)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 94870746
N-(2-benzylsulfanylethyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 100765199
3,4,5-trimethoxy-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 27166909

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide (CID 27708107) is 3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide is COc1cc(C(=O)NCC(=O)NCCSCc2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide?
The InChIKey is BTEMHROBORXBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-15-5-7-16(8-6-15)14-30-10-9-23-20(25)13-24-22(26)17-11-18(27-2)21(29-4)19(12-17)28-3/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide?
3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide has a molecular weight of 432.54 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 27708107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).