3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one

C23H24ClN3O2S — CID 41101899

IUPAC3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESC[C@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O2S/c1-16-6-4-5-13-26(16)21(28)15-30-23-25-20-8-3-2-7-19(20)22(29)27(23)14-17-9-11-18(24)12-10-17/h2-3,7-12,16H,4-6,13-15H2,1H3/t16-/m0/s1
InChIKeyYSDCYDQVCJQNIR-INIZCTEOSA-N
MW441.98 g/mol
LogP4.59
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one

3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 41101899) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID41101899
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESC[C@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O2S/c1-16-6-4-5-13-26(16)21(28)15-30-23-25-20-8-3-2-7-19(20)22(29)27(23)14-17-9-11-18(24)12-10-17/h2-3,7-12,16H,4-6,13-15H2,1H3/t16-/m0/s1
InChIKeyYSDCYDQVCJQNIR-INIZCTEOSA-N
XLogP4.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 2610925
2-(1-benzylbenzimidazol-2-yl)sulfanyl-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1470368
dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 9374163
7-chloro-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 7738120
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
5-benzyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071325
3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 7227457
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2085188
4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 3227880
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 40658523
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one (CID 41101899) is 3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one is C[C@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is YSDCYDQVCJQNIR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-16-6-4-5-13-26(16)21(28)15-30-23-25-20-8-3-2-7-19(20)22(29)27(23)14-17-9-11-18(24)12-10-17/h2-3,7-12,16H,4-6,13-15H2,1H3/t16-/m0/s1.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 441.98 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 41101899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).