methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate

C21H21N3O4S — CID 75769179

IUPACmethyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc(OCc2nsnc2C)c1
InChIInChI=1S/C21H21N3O4S/c1-14-19(24-29-23-14)13-28-17-10-6-9-16(12-17)20(25)22-18(21(26)27-2)11-15-7-4-3-5-8-15/h3-10,12,18H,11,13H2,1-2H3,(H,22,25)
InChIKeyOMPIXLHXRKXZQU-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.94
Rot. Bonds8

About methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate

methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate (PubChem CID 75769179) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate
PubChem CID75769179
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namemethyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc(OCc2nsnc2C)c1
InChIInChI=1S/C21H21N3O4S/c1-14-19(24-29-23-14)13-28-17-10-6-9-16(12-17)20(25)22-18(21(26)27-2)11-15-7-4-3-5-8-15/h3-10,12,18H,11,13H2,1-2H3,(H,22,25)
InChIKeyOMPIXLHXRKXZQU-UHFFFAOYSA-N
XLogP2.94
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841
methyl (2S)-2-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]-3-phenylpropanoate
CID 32726912
methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
CID 8010917
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
3-phenyl-2-[(3-propoxybenzoyl)amino]propanoic acid
CID 119165643
4-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]-N-(1-phenylethyl)benzamide
CID 75767617
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl (2R)-2-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]-3-hydroxypropanoate
CID 9277736
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate (CID 75769179) is methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1cccc(OCc2nsnc2C)c1.
What is the InChIKey of methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is OMPIXLHXRKXZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14-19(24-29-23-14)13-28-17-10-6-9-16(12-17)20(25)22-18(21(26)27-2)11-15-7-4-3-5-8-15/h3-10,12,18H,11,13H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate?
methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 411.48 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(4-methyl-1,2,5-thiadiazol-3-yl)methoxy]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 75769179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).