3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide

C21H28N2O5S — CID 31791149

IUPAC3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(C(=O)N[C@H](C(=O)N(C)Cc2ccsc2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C21H28N2O5S/c1-13(2)18(21(25)23(3)11-14-7-8-29-12-14)22-20(24)15-9-16(26-4)19(28-6)17(10-15)27-5/h7-10,12-13,18H,11H2,1-6H3,(H,22,24)/t18-/m0/s1
InChIKeyAZQWSIIFZNFZFT-SFHVURJKSA-N
MW420.53 g/mol
LogP3.19
Rot. Bonds9

About 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide

3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 31791149) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
PubChem CID31791149
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(C(=O)N[C@H](C(=O)N(C)Cc2ccsc2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C21H28N2O5S/c1-13(2)18(21(25)23(3)11-14-7-8-29-12-14)22-20(24)15-9-16(26-4)19(28-6)17(10-15)27-5/h7-10,12-13,18H,11H2,1-6H3,(H,22,24)/t18-/m0/s1
InChIKeyAZQWSIIFZNFZFT-SFHVURJKSA-N
XLogP3.19
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-trimethoxy-N-[(2S)-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxopropan-2-yl]benzamide
CID 31445180
2-methyl-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 31445121
3-chloro-4,5-dimethoxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 18110375
4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127
3-hydroxy-4-methoxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 79673638
2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51923694
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200491
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
1-methyl-3-propan-2-yl-1-(thiophen-3-ylmethyl)urea
CID 53016506
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51185304
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide
CID 55834171
3-amino-2-methoxy-N-methyl-N-(thiophen-3-ylmethyl)propanamide
CID 106111308

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide (CID 31791149) is 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide is COc1cc(C(=O)N[C@H](C(=O)N(C)Cc2ccsc2)C(C)C)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is AZQWSIIFZNFZFT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-13(2)18(21(25)23(3)11-14-7-8-29-12-14)22-20(24)15-9-16(26-4)19(28-6)17(10-15)27-5/h7-10,12-13,18H,11H2,1-6H3,(H,22,24)/t18-/m0/s1.
What are the key properties of 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide?
3,4,5-trimethoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 420.53 g/mol, XLogP of 3.19, 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-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 31791149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).