3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide

C35H34FN3O6S — CID 10122234

IUPAC3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1ccc(CCNC(=O)C[C@H]2S[C@@H](c3ccc(OCc4ccc(F)cc4)cc3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC
InChIInChI=1S/C35H34FN3O6S/c1-43-29-15-8-22(18-30(29)44-2)16-17-38-32(40)20-31-34(42)39(27-5-3-4-25(19-27)33(37)41)35(46-31)24-9-13-28(14-10-24)45-21-23-6-11-26(36)12-7-23/h3-15,18-19,31,35H,16-17,20-21H2,1-2H3,(H2,37,41)(H,38,40)/t31-,35+/m1/s1
InChIKeyOTJXPNKDRXBKIL-NQVJXQQZSA-N
MW643.74 g/mol
LogP5.42
Rot. Bonds13

About 3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide

3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide (PubChem CID 10122234) has the molecular formula C35H34FN3O6S and a molecular weight of 643.74 g/mol. Its IUPAC name is 3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
PubChem CID10122234
Molecular FormulaC35H34FN3O6S
Molecular Weight643.74 g/mol
Exact Mass643.22
IUPAC Name3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1ccc(CCNC(=O)C[C@H]2S[C@@H](c3ccc(OCc4ccc(F)cc4)cc3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC
InChIInChI=1S/C35H34FN3O6S/c1-43-29-15-8-22(18-30(29)44-2)16-17-38-32(40)20-31-34(42)39(27-5-3-4-25(19-27)33(37)41)35(46-31)24-9-13-28(14-10-24)45-21-23-6-11-26(36)12-7-23/h3-15,18-19,31,35H,16-17,20-21H2,1-2H3,(H2,37,41)(H,38,40)/t31-,35+/m1/s1
InChIKeyOTJXPNKDRXBKIL-NQVJXQQZSA-N
XLogP5.42
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide (CID 10122234) is 3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide is COc1ccc(CCNC(=O)C[C@H]2S[C@@H](c3ccc(OCc4ccc(F)cc4)cc3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC.
What is the InChIKey of 3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is OTJXPNKDRXBKIL-NQVJXQQZSA-N. The full InChI is InChI=1S/C35H34FN3O6S/c1-43-29-15-8-22(18-30(29)44-2)16-17-38-32(40)20-31-34(42)39(27-5-3-4-25(19-27)33(37)41)35(46-31)24-9-13-28(14-10-24)45-21-23-6-11-26(36)12-7-23/h3-15,18-19,31,35H,16-17,20-21H2,1-2H3,(H2,37,41)(H,38,40)/t31-,35+/m1/s1.
What are the key properties of 3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide?
3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 643.74 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 10122234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).