1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one

C21H23N3O4S — CID 110219356

IUPAC1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCC3(C2)NC(=O)c2ccccc2N3)cc1
InChIInChI=1S/C21H23N3O4S/c1-29(27,28)16-9-7-15(8-10-16)13-19(25)24-12-4-11-21(14-24)22-18-6-3-2-5-17(18)20(26)23-21/h2-3,5-10,22H,4,11-14H2,1H3,(H,23,26)
InChIKeyIIEVYCJKQFVIRR-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.81
Rot. Bonds3

About 1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one

1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one (PubChem CID 110219356) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one
PubChem CID110219356
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCC3(C2)NC(=O)c2ccccc2N3)cc1
InChIInChI=1S/C21H23N3O4S/c1-29(27,28)16-9-7-15(8-10-16)13-19(25)24-12-4-11-21(14-24)22-18-6-3-2-5-17(18)20(26)23-21/h2-3,5-10,22H,4,11-14H2,1H3,(H,23,26)
InChIKeyIIEVYCJKQFVIRR-UHFFFAOYSA-N
XLogP1.81
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1'-(5-methyl-1H-pyrazole-4-carbonyl)spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one
CID 95807908
3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
CID 131916094
CID 110211750
CID 110211750
2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97125075
CID 95792549
CID 95792549
2-(4-methylsulfonylphenyl)-1-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]-1'-ylethanone
CID 138810637
methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate
CID 134069534
3-hydroxy-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 146130229
1'-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one
CID 110219386
6-chloro-1'-(2-phenylacetyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875396
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 51585751

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one?
The IUPAC name of 1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one (CID 110219356) is 1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one is CS(=O)(=O)c1ccc(CC(=O)N2CCCC3(C2)NC(=O)c2ccccc2N3)cc1.
What is the InChIKey of 1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one?
The InChIKey is IIEVYCJKQFVIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-29(27,28)16-9-7-15(8-10-16)13-19(25)24-12-4-11-21(14-24)22-18-6-3-2-5-17(18)20(26)23-21/h2-3,5-10,22H,4,11-14H2,1H3,(H,23,26).
What are the key properties of 1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one?
1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one has a molecular weight of 413.50 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-methylsulfonylphenyl)acetyl]spiro[1,3-dihydroquinazoline-2,3'-piperidine]-4-one is sourced from PubChem (CID 110219356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).