3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one

C28H33N3O2S — CID 23987164

IUPAC3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCC(=O)N3CC4(C)CC3CC(C)(C)C4)nc3ccccc3c2=O)c1
InChIInChI=1S/C28H33N3O2S/c1-18-10-19(2)12-20(11-18)31-25(33)22-8-6-7-9-23(22)29-26(31)34-15-24(32)30-17-28(5)14-21(30)13-27(3,4)16-28/h6-12,21H,13-17H2,1-5H3
InChIKeyAWQXBCVEDRRRLM-UHFFFAOYSA-N
MW475.66 g/mol
LogP5.52
Rot. Bonds4

About 3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one

3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 23987164) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
PubChem CID23987164
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCC(=O)N3CC4(C)CC3CC(C)(C)C4)nc3ccccc3c2=O)c1
InChIInChI=1S/C28H33N3O2S/c1-18-10-19(2)12-20(11-18)31-25(33)22-8-6-7-9-23(22)29-26(31)34-15-24(32)30-17-28(5)14-21(30)13-27(3,4)16-28/h6-12,21H,13-17H2,1-5H3
InChIKeyAWQXBCVEDRRRLM-UHFFFAOYSA-N
XLogP5.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
CID 23935366
3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
CID 4313599
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 3945450
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7865383
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98419082
propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 7853599
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 5007096
3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide
CID 27320646
methyl 2-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7853603
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2085188

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one (CID 23987164) is 3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one is Cc1cc(C)cc(-n2c(SCC(=O)N3CC4(C)CC3CC(C)(C)C4)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is AWQXBCVEDRRRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-18-10-19(2)12-20(11-18)31-25(33)22-8-6-7-9-23(22)29-26(31)34-15-24(32)30-17-28(5)14-21(30)13-27(3,4)16-28/h6-12,21H,13-17H2,1-5H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one?
3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 475.66 g/mol, XLogP of 5.52, 4 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-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 23987164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).