3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one

C29H30N4O2S — CID 46618478

IUPAC3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SC(C)C(=O)N3CCN(c4ccccc4)CC3)nc3ccccc3c2=O)c1
InChIInChI=1S/C29H30N4O2S/c1-20-17-21(2)19-24(18-20)33-28(35)25-11-7-8-12-26(25)30-29(33)36-22(3)27(34)32-15-13-31(14-16-32)23-9-5-4-6-10-23/h4-12,17-19,22H,13-16H2,1-3H3
InChIKeyRATPESSLTYIBLQ-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.83
Rot. Bonds5

About 3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one

3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one (PubChem CID 46618478) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
PubChem CID46618478
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC Name3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SC(C)C(=O)N3CCN(c4ccccc4)CC3)nc3ccccc3c2=O)c1
InChIInChI=1S/C29H30N4O2S/c1-20-17-21(2)19-24(18-20)33-28(35)25-11-7-8-12-26(25)30-29(33)36-22(3)27(34)32-15-13-31(14-16-32)23-9-5-4-6-10-23/h4-12,17-19,22H,13-16H2,1-3H3
InChIKeyRATPESSLTYIBLQ-UHFFFAOYSA-N
XLogP4.83
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(3,5-dimethylphenyl)-2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 24576532
3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7845428
3-(3-chlorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16500242
3-(3-methoxyphenyl)-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7440062
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
CID 42736170
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55475510
3-(4-fluorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42736119
2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 42889015
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
7-chloro-3-(3-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42972283
6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 1291567

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one (CID 46618478) is 3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one is Cc1cc(C)cc(-n2c(SC(C)C(=O)N3CCN(c4ccccc4)CC3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is RATPESSLTYIBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-20-17-21(2)19-24(18-20)33-28(35)25-11-7-8-12-26(25)30-29(33)36-22(3)27(34)32-15-13-31(14-16-32)23-9-5-4-6-10-23/h4-12,17-19,22H,13-16H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one?
3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 498.65 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 46618478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).