3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one

C31H33N3O2S — CID 46362382

IUPAC3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCc3cc(C)ccc3C)nc3cc(C(=O)N4CCCCC4)ccc3c2=O)c1
InChIInChI=1S/C31H33N3O2S/c1-20-8-9-23(4)25(15-20)19-37-31-32-28-18-24(29(35)33-12-6-5-7-13-33)10-11-27(28)30(36)34(31)26-16-21(2)14-22(3)17-26/h8-11,14-18H,5-7,12-13,19H2,1-4H3
InChIKeyYIKXUHRFGXQVGO-UHFFFAOYSA-N
MW511.69 g/mol
LogP6.54
Rot. Bonds5

About 3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one

3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one (PubChem CID 46362382) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
PubChem CID46362382
Molecular FormulaC31H33N3O2S
Molecular Weight511.69 g/mol
Exact Mass511.23
IUPAC Name3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCc3cc(C)ccc3C)nc3cc(C(=O)N4CCCCC4)ccc3c2=O)c1
InChIInChI=1S/C31H33N3O2S/c1-20-8-9-23(4)25(15-20)19-37-31-32-28-18-24(29(35)33-12-6-5-7-13-33)10-11-27(28)30(36)34(31)26-16-21(2)14-22(3)17-26/h8-11,14-18H,5-7,12-13,19H2,1-4H3
InChIKeyYIKXUHRFGXQVGO-UHFFFAOYSA-N
XLogP6.54
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362311
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362268
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362241
2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
CID 46361998
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362139
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362419
3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362412
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362533

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one (CID 46362382) is 3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one is Cc1cc(C)cc(-n2c(SCc3cc(C)ccc3C)nc3cc(C(=O)N4CCCCC4)ccc3c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one?
The InChIKey is YIKXUHRFGXQVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2S/c1-20-8-9-23(4)25(15-20)19-37-31-32-28-18-24(29(35)33-12-6-5-7-13-33)10-11-27(28)30(36)34(31)26-16-21(2)14-22(3)17-26/h8-11,14-18H,5-7,12-13,19H2,1-4H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one?
3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one has a molecular weight of 511.69 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one is sourced from PubChem (CID 46362382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).