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

C29H28FN3O2S — CID 46362311

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one
SMILESCc1ccc(C)c(CSc2nc3cc(C(=O)N4CCCCC4)ccc3c(=O)n2-c2cccc(F)c2)c1
InChIInChI=1S/C29H28FN3O2S/c1-19-9-10-20(2)22(15-19)18-36-29-31-26-16-21(27(34)32-13-4-3-5-14-32)11-12-25(26)28(35)33(29)24-8-6-7-23(30)17-24/h6-12,15-17H,3-5,13-14,18H2,1-2H3
InChIKeyZATCTWGRGZTPOG-UHFFFAOYSA-N
MW501.63 g/mol
LogP6.06
Rot. Bonds5

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

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one (PubChem CID 46362311) has the molecular formula C29H28FN3O2S and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one
PubChem CID46362311
Molecular FormulaC29H28FN3O2S
Molecular Weight501.63 g/mol
Exact Mass501.19
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one
SMILESCc1ccc(C)c(CSc2nc3cc(C(=O)N4CCCCC4)ccc3c(=O)n2-c2cccc(F)c2)c1
InChIInChI=1S/C29H28FN3O2S/c1-19-9-10-20(2)22(15-19)18-36-29-31-26-16-21(27(34)32-13-4-3-5-14-32)11-12-25(26)28(35)33(29)24-8-6-7-23(30)17-24/h6-12,15-17H,3-5,13-14,18H2,1-2H3
InChIKeyZATCTWGRGZTPOG-UHFFFAOYSA-N
XLogP6.06
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362382
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362268
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362289
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362241
3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361917
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-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361909
2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one (CID 46362311) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one is Cc1ccc(C)c(CSc2nc3cc(C(=O)N4CCCCC4)ccc3c(=O)n2-c2cccc(F)c2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one?
The InChIKey is ZATCTWGRGZTPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2S/c1-19-9-10-20(2)22(15-19)18-36-29-31-26-16-21(27(34)32-13-4-3-5-14-32)11-12-25(26)28(35)33(29)24-8-6-7-23(30)17-24/h6-12,15-17H,3-5,13-14,18H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one?
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one has a molecular weight of 501.63 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one is sourced from PubChem (CID 46362311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).