methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate

C31H29N3O5S — CID 54163444

IUPACmethyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCNCc2nc3ccccc3o2)cc1)Nc1sccc1C(=O)c1ccccc1
InChIInChI=1S/C31H29N3O5S/c1-37-31(36)26(34-30-24(15-18-40-30)29(35)22-7-3-2-4-8-22)19-21-11-13-23(14-12-21)38-17-16-32-20-28-33-25-9-5-6-10-27(25)39-28/h2-15,18,26,32,34H,16-17,19-20H2,1H3
InChIKeyOQACFEXEAHBOQG-UHFFFAOYSA-N
MW555.66 g/mol
LogP5.49
Rot. Bonds13

About methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate

methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate (PubChem CID 54163444) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate
PubChem CID54163444
Molecular FormulaC31H29N3O5S
Molecular Weight555.66 g/mol
Exact Mass555.18
IUPAC Namemethyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCNCc2nc3ccccc3o2)cc1)Nc1sccc1C(=O)c1ccccc1
InChIInChI=1S/C31H29N3O5S/c1-37-31(36)26(34-30-24(15-18-40-30)29(35)22-7-3-2-4-8-22)19-21-11-13-23(14-12-21)38-17-16-32-20-28-33-25-9-5-6-10-27(25)39-28/h2-15,18,26,32,34H,16-17,19-20H2,1H3
InChIKeyOQACFEXEAHBOQG-UHFFFAOYSA-N
XLogP5.49
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid
CID 54243240
methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate
CID 69128324
N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine
CID 68835192
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate
CID 57111554
3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid
CID 70169603
methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69127541
methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 70229751
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate
CID 69125831
methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate
CID 69128332
(2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 69170877
methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate
CID 69126924
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate
CID 10530907

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate?
The IUPAC name of methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate (CID 54163444) is methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate?
The canonical SMILES for methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate is COC(=O)C(Cc1ccc(OCCNCc2nc3ccccc3o2)cc1)Nc1sccc1C(=O)c1ccccc1.
What is the InChIKey of methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate?
The InChIKey is OQACFEXEAHBOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-37-31(36)26(34-30-24(15-18-40-30)29(35)22-7-3-2-4-8-22)19-21-11-13-23(14-12-21)38-17-16-32-20-28-33-25-9-5-6-10-27(25)39-28/h2-15,18,26,32,34H,16-17,19-20H2,1H3.
What are the key properties of methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate?
methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate has a molecular weight of 555.66 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate is sourced from PubChem (CID 54163444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).