2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

C23H25N3OS — CID 3221470

IUPAC2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nc(Cc3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C23H25N3OS/c1-17-11-13-26(14-12-17)22(27)16-28-23-19-9-5-6-10-20(19)24-21(25-23)15-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3
InChIKeyBNAPOMBDLPIGOS-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.57
Rot. Bonds5

About 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 3221470) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID3221470
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nc(Cc3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C23H25N3OS/c1-17-11-13-26(14-12-17)22(27)16-28-23-19-9-5-6-10-20(19)24-21(25-23)15-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3
InChIKeyBNAPOMBDLPIGOS-UHFFFAOYSA-N
XLogP4.57
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylethanone
CID 2378987
1-(4-methylpiperidin-1-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylethanone
CID 4786666
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
ethyl 1-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7145614
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
CID 7421075
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
CID 7421071
1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone
CID 22332666
3-[(4-fluorophenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4234378
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 43238172
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 24579397
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone
CID 1442646

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (CID 3221470) is 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2nc(Cc3ccccc3)nc3ccccc23)CC1.
What is the InChIKey of 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is BNAPOMBDLPIGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-17-11-13-26(14-12-17)22(27)16-28-23-19-9-5-6-10-20(19)24-21(25-23)15-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3.
What are the key properties of 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 391.54 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3221470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).