2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one

C17H22N4O2S — CID 142398190

IUPAC2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
SMILESCSC1CCNCCN1C(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H22N4O2S/c1-24-16-8-9-18-10-11-21(16)15(22)7-6-14-19-13-5-3-2-4-12(13)17(23)20-14/h2-5,16,18H,6-11H2,1H3,(H,19,20,23)
InChIKeyBGWAWSZLMMLJNP-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.37
Rot. Bonds4

About 2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one

2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one (PubChem CID 142398190) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
PubChem CID142398190
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
SMILESCSC1CCNCCN1C(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H22N4O2S/c1-24-16-8-9-18-10-11-21(16)15(22)7-6-14-19-13-5-3-2-4-12(13)17(23)20-14/h2-5,16,18H,6-11H2,1H3,(H,19,20,23)
InChIKeyBGWAWSZLMMLJNP-UHFFFAOYSA-N
XLogP1.37
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 137303622
2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137127749
2-[[3-(2-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137146533
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
2-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]-3H-quinazolin-4-one
CID 135922620
2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 135659956
2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-3H-quinazolin-4-one
CID 135587910
2-[4-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136545155
1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride
CID 161439693
tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate
CID 137291097
(3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136813074

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one (CID 142398190) is 2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one is CSC1CCNCCN1C(=O)CCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The InChIKey is BGWAWSZLMMLJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-24-16-8-9-18-10-11-21(16)15(22)7-6-14-19-13-5-3-2-4-12(13)17(23)20-14/h2-5,16,18H,6-11H2,1H3,(H,19,20,23).
What are the key properties of 2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one has a molecular weight of 346.46 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one is sourced from PubChem (CID 142398190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).