5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one

C31H31N5O2S — CID 15990525

IUPAC5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one
SMILESCc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)N4CCN(c5ccccc5)CC4)C(=O)N23)cc1
InChIInChI=1S/C31H31N5O2S/c1-22-11-13-23(14-12-22)21-39-31-33-26-10-6-5-9-25(26)29-32-27(30(38)36(29)31)15-16-28(37)35-19-17-34(18-20-35)24-7-3-2-4-8-24/h2-14,27H,15-21H2,1H3
InChIKeyFVDZKYCMKQWCDL-UHFFFAOYSA-N
MW537.69 g/mol
LogP5.02
Rot. Bonds6

About 5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one

5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one (PubChem CID 15990525) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one
PubChem CID15990525
Molecular FormulaC31H31N5O2S
Molecular Weight537.69 g/mol
Exact Mass537.22
IUPAC Name5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one
SMILESCc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)N4CCN(c5ccccc5)CC4)C(=O)N23)cc1
InChIInChI=1S/C31H31N5O2S/c1-22-11-13-23(14-12-22)21-39-31-33-26-10-6-5-9-25(26)29-32-27(30(38)36(29)31)15-16-28(37)35-19-17-34(18-20-35)24-7-3-2-4-8-24/h2-14,27H,15-21H2,1H3
InChIKeyFVDZKYCMKQWCDL-UHFFFAOYSA-N
XLogP5.02
TPSA68.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one?
The IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one (CID 15990525) is 5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for 5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for 5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one is Cc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)N4CCN(c5ccccc5)CC4)C(=O)N23)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one?
The InChIKey is FVDZKYCMKQWCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-22-11-13-23(14-12-22)21-39-31-33-26-10-6-5-9-25(26)29-32-27(30(38)36(29)31)15-16-28(37)35-19-17-34(18-20-35)24-7-3-2-4-8-24/h2-14,27H,15-21H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one?
5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one has a molecular weight of 537.69 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 15990525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).