3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide

C21H26N2O5S — CID 27788045

IUPAC3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide
SMILESCOc1cc(C(=O)NCC(=O)N(C)Cc2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5S/c1-23(13-14-6-8-16(29-5)9-7-14)19(24)12-22-21(25)15-10-17(26-2)20(28-4)18(11-15)27-3/h6-11H,12-13H2,1-5H3,(H,22,25)
InChIKeyIYRXHNIZFFNEHL-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.82
Rot. Bonds9

About 3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide

3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 27788045) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide
PubChem CID27788045
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide
SMILESCOc1cc(C(=O)NCC(=O)N(C)Cc2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5S/c1-23(13-14-6-8-16(29-5)9-7-14)19(24)12-22-21(25)15-10-17(26-2)20(28-4)18(11-15)27-3/h6-11H,12-13H2,1-5H3,(H,22,25)
InChIKeyIYRXHNIZFFNEHL-UHFFFAOYSA-N
XLogP2.82
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 26619302
3,4-dimethoxy-N-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 31239710
3-chloro-4-ethoxy-5-methoxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 26619232
4-ethoxy-3-methoxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 78771375
methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate
CID 8807970
3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6083724
2-(2-methoxyphenoxy)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 78771599
N-[2-[[4-(diethylaminomethyl)phenyl]methylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 27332529
4-(difluoromethoxy)-N-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl]-3-methoxybenzamide
CID 31235284
3,4,5-trimethoxy-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 17475270
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200721

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide (CID 27788045) is 3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide is COc1cc(C(=O)NCC(=O)N(C)Cc2ccc(SC)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide?
The InChIKey is IYRXHNIZFFNEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-23(13-14-6-8-16(29-5)9-7-14)19(24)12-22-21(25)15-10-17(26-2)20(28-4)18(11-15)27-3/h6-11H,12-13H2,1-5H3,(H,22,25).
What are the key properties of 3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide?
3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 418.52 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 27788045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).