4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide

C36H31Br2N5O3S — CID 46854853

IUPAC4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)C(CN2CCCCC2)SC1c1ccccc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C36H31Br2N5O3S/c37-26-20-28-31(29(38)21-26)39-32(23-10-4-1-5-11-23)42(34(28)45)27-16-14-24(15-17-27)33(44)40-43-35(46)30(22-41-18-8-3-9-19-41)47-36(43)25-12-6-2-7-13-25/h1-2,4-7,10-17,20-21,30,36H,3,8-9,18-19,22H2,(H,40,44)
InChIKeyPFDHZULVPSJTNO-UHFFFAOYSA-N
MW773.55 g/mol
LogP7.35
Rot. Bonds7

About 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide (PubChem CID 46854853) has the molecular formula C36H31Br2N5O3S and a molecular weight of 773.55 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide
PubChem CID46854853
Molecular FormulaC36H31Br2N5O3S
Molecular Weight773.55 g/mol
Exact Mass771.05
IUPAC Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)C(CN2CCCCC2)SC1c1ccccc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C36H31Br2N5O3S/c37-26-20-28-31(29(38)21-26)39-32(23-10-4-1-5-11-23)42(34(28)45)27-16-14-24(15-17-27)33(44)40-43-35(46)30(22-41-18-8-3-9-19-41)47-36(43)25-12-6-2-7-13-25/h1-2,4-7,10-17,20-21,30,36H,3,8-9,18-19,22H2,(H,40,44)
InChIKeyPFDHZULVPSJTNO-UHFFFAOYSA-N
XLogP7.35
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.55
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide (CID 46854853) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)C(CN2CCCCC2)SC1c1ccccc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is PFDHZULVPSJTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Br2N5O3S/c37-26-20-28-31(29(38)21-26)39-32(23-10-4-1-5-11-23)42(34(28)45)27-16-14-24(15-17-27)33(44)40-43-35(46)30(22-41-18-8-3-9-19-41)47-36(43)25-12-6-2-7-13-25/h1-2,4-7,10-17,20-21,30,36H,3,8-9,18-19,22H2,(H,40,44).
What are the key properties of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide?
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 773.55 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 46854853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).