2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one

C23H25N3O2S — CID 42889015

IUPAC2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one
SMILESCC1CCCN(C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccccc2)C1
InChIInChI=1S/C23H25N3O2S/c1-16-9-8-14-25(15-16)21(27)17(2)29-23-24-20-13-7-6-12-19(20)22(28)26(23)18-10-4-3-5-11-18/h3-7,10-13,16-17H,8-9,14-15H2,1-2H3
InChIKeyAWUUVKFIUQCJAX-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.12
Rot. Bonds4

About 2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one

2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 42889015) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID42889015
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one
SMILESCC1CCCN(C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccccc2)C1
InChIInChI=1S/C23H25N3O2S/c1-16-9-8-14-25(15-16)21(27)17(2)29-23-24-20-13-7-6-12-19(20)22(28)26(23)18-10-4-3-5-11-18/h3-7,10-13,16-17H,8-9,14-15H2,1-2H3
InChIKeyAWUUVKFIUQCJAX-UHFFFAOYSA-N
XLogP4.12
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42736122
3-(3-methoxyphenyl)-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7440062
3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
CID 42736170
3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7845428
3-(4-fluorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42736119
3-(3-chlorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16500242
3-cyclopropyl-2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 46611264
3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
CID 46618478
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 7390011
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 11911163
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one (CID 42889015) is 2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one is CC1CCCN(C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccccc2)C1.
What is the InChIKey of 2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is AWUUVKFIUQCJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16-9-8-14-25(15-16)21(27)17(2)29-23-24-20-13-7-6-12-19(20)22(28)26(23)18-10-4-3-5-11-18/h3-7,10-13,16-17H,8-9,14-15H2,1-2H3.
What are the key properties of 2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one?
2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 407.54 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 42889015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).