methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate

C17H21N3O3S — CID 46867268

IUPACmethyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)c1nsnc1N1CCOCC1
InChIInChI=1S/C17H21N3O3S/c1-22-17(21)14(8-7-13-5-3-2-4-6-13)15-16(19-24-18-15)20-9-11-23-12-10-20/h2-6,14H,7-12H2,1H3
InChIKeyMSQQESHDSMXBKQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.26
Rot. Bonds6

About methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate

methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate (PubChem CID 46867268) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate
PubChem CID46867268
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)c1nsnc1N1CCOCC1
InChIInChI=1S/C17H21N3O3S/c1-22-17(21)14(8-7-13-5-3-2-4-6-13)15-16(19-24-18-15)20-9-11-23-12-10-20/h2-6,14H,7-12H2,1H3
InChIKeyMSQQESHDSMXBKQ-UHFFFAOYSA-N
XLogP2.26
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]acetate
CID 666373
methyl 2-[(1S)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanoate
CID 69434740
methyl (2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoate;(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoic acid
CID 157419605
ethyl (2R)-2-morpholin-4-yl-4-phenylbutanoate
CID 97356994
(2S)-2-amino-N-(2-morpholin-4-ylethyl)-4-phenylbutanamide
CID 104983793
methyl 2-[(6-morpholin-4-yl-3-pyridinyl)methylamino]-3-phenylpropanoate
CID 67384624
[(Z)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]urea
CID 42426581
ethyl 3-morpholin-4-yl-5-phenylpentanoate
CID 64528218
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
1-(2-methoxy-5-methyl-4-morpholin-4-yl-6,7-dihydropteridin-8-yl)-3-phenylpropan-1-one
CID 162475118
(2R)-2-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pentanamide
CID 94045824

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate?
The IUPAC name of methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate (CID 46867268) is methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate.
What is the SMILES notation for methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate?
The canonical SMILES for methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate is COC(=O)C(CCc1ccccc1)c1nsnc1N1CCOCC1.
What is the InChIKey of methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate?
The InChIKey is MSQQESHDSMXBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-22-17(21)14(8-7-13-5-3-2-4-6-13)15-16(19-24-18-15)20-9-11-23-12-10-20/h2-6,14H,7-12H2,1H3.
What are the key properties of methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate?
methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate has a molecular weight of 347.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-4-phenylbutanoate is sourced from PubChem (CID 46867268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).