N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide

C31H22N4O2S — CID 87663925

IUPACN-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(-n2c(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H22N4O2S/c1-20-16-18-23(19-17-20)35-28(32-25-15-9-8-14-24(25)30(35)37)27-26(21-10-4-2-5-11-21)33-31(38-27)34-29(36)22-12-6-3-7-13-22/h2-19H,1H3,(H,33,34,36)
InChIKeyJDOWDLRLLSFBOY-UHFFFAOYSA-N
MW514.61 g/mol
LogP6.74
Rot. Bonds5

About N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide

N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide (PubChem CID 87663925) has the molecular formula C31H22N4O2S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide
PubChem CID87663925
Molecular FormulaC31H22N4O2S
Molecular Weight514.61 g/mol
Exact Mass514.15
IUPAC NameN-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(-n2c(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C31H22N4O2S/c1-20-16-18-23(19-17-20)35-28(32-25-15-9-8-14-24(25)30(35)37)27-26(21-10-4-2-5-11-21)33-31(38-27)34-29(36)22-12-6-3-7-13-22/h2-19H,1H3,(H,33,34,36)
InChIKeyJDOWDLRLLSFBOY-UHFFFAOYSA-N
XLogP6.74
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide (CID 87663925) is N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide is Cc1ccc(-n2c(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is JDOWDLRLLSFBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O2S/c1-20-16-18-23(19-17-20)35-28(32-25-15-9-8-14-24(25)30(35)37)27-26(21-10-4-2-5-11-21)33-31(38-27)34-29(36)22-12-6-3-7-13-22/h2-19H,1H3,(H,33,34,36).
What are the key properties of N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide?
N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 514.61 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]-4-phenyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 87663925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).