3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide

C48H38F4N6O6S2 — CID 87708478

IUPAC3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide
SMILESCOCOc1ccc(-c2nc(COc3cc(-c4nc(COc5ccc(F)c(C(N)=O)c5F)sc4-c4cccc(N)c4)c(F)cc3F)sc2-c2ccccc2N)cc1.NC(=O)c1ccccc1
InChIInChI=1S/C41H31F4N5O5S2.C7H7NO/c1-52-20-55-24-11-9-21(10-12-24)37-40(25-7-2-3-8-30(25)47)57-33(49-37)19-54-32-16-26(28(43)17-29(32)44)38-39(22-5-4-6-23(46)15-22)56-34(50-38)18-53-31-14-13-27(42)35(36(31)45)41(48)51;8-7(9)6-4-2-1-3-5-6/h2-17H,18-20,46-47H2,1H3,(H2,48,51);1-5H,(H2,8,9)
InChIKeySTTREZFZLWYGIT-UHFFFAOYSA-N
MW934.99 g/mol
LogP10.01
Rot. Bonds15

About 3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide

3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide (PubChem CID 87708478) has the molecular formula C48H38F4N6O6S2 and a molecular weight of 934.99 g/mol. Its IUPAC name is 3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide.

Molecular Properties

Compound Name3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide
PubChem CID87708478
Molecular FormulaC48H38F4N6O6S2
Molecular Weight934.99 g/mol
Exact Mass934.22
IUPAC Name3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide
SMILESCOCOc1ccc(-c2nc(COc3cc(-c4nc(COc5ccc(F)c(C(N)=O)c5F)sc4-c4cccc(N)c4)c(F)cc3F)sc2-c2ccccc2N)cc1.NC(=O)c1ccccc1
InChIInChI=1S/C41H31F4N5O5S2.C7H7NO/c1-52-20-55-24-11-9-21(10-12-24)37-40(25-7-2-3-8-30(25)47)57-33(49-37)19-54-32-16-26(28(43)17-29(32)44)38-39(22-5-4-6-23(46)15-22)56-34(50-38)18-53-31-14-13-27(42)35(36(31)45)41(48)51;8-7(9)6-4-2-1-3-5-6/h2-17H,18-20,46-47H2,1H3,(H2,48,51);1-5H,(H2,8,9)
InChIKeySTTREZFZLWYGIT-UHFFFAOYSA-N
XLogP10.01
TPSA200.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.99
LogP ≤ 510.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide?
The IUPAC name of 3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide (CID 87708478) is 3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide.
What is the SMILES notation for 3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide?
The canonical SMILES for 3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide is COCOc1ccc(-c2nc(COc3cc(-c4nc(COc5ccc(F)c(C(N)=O)c5F)sc4-c4cccc(N)c4)c(F)cc3F)sc2-c2ccccc2N)cc1.NC(=O)c1ccccc1.
What is the InChIKey of 3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide?
The InChIKey is STTREZFZLWYGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31F4N5O5S2.C7H7NO/c1-52-20-55-24-11-9-21(10-12-24)37-40(25-7-2-3-8-30(25)47)57-33(49-37)19-54-32-16-26(28(43)17-29(32)44)38-39(22-5-4-6-23(46)15-22)56-34(50-38)18-53-31-14-13-27(42)35(36(31)45)41(48)51;8-7(9)6-4-2-1-3-5-6/h2-17H,18-20,46-47H2,1H3,(H2,48,51);1-5H,(H2,8,9).
What are the key properties of 3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide?
3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide has a molecular weight of 934.99 g/mol, XLogP of 10.01, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-aminophenyl)-4-[5-[[5-(2-aminophenyl)-4-[4-(methoxymethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2,4-difluorophenyl]-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide;benzamide is sourced from PubChem (CID 87708478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).