3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one

C17H21N3O2S — CID 3242853

IUPAC3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCCCC1
InChIInChI=1S/C17H21N3O2S/c21-15(19-10-4-1-5-11-19)9-6-12-20-16(22)13-7-2-3-8-14(13)18-17(20)23/h2-3,7-8H,1,4-6,9-12H2,(H,18,23)
InChIKeyJFPCTOBGPTXETR-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.85
Rot. Bonds4

About 3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3242853) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3242853
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCCCC1
InChIInChI=1S/C17H21N3O2S/c21-15(19-10-4-1-5-11-19)9-6-12-20-16(22)13-7-2-3-8-14(13)18-17(20)23/h2-3,7-8H,1,4-6,9-12H2,(H,18,23)
InChIKeyJFPCTOBGPTXETR-UHFFFAOYSA-N
XLogP2.85
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3242853) is 3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one is O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCCCC1.
What is the InChIKey of 3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is JFPCTOBGPTXETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-15(19-10-4-1-5-11-19)9-6-12-20-16(22)13-7-2-3-8-14(13)18-17(20)23/h2-3,7-8H,1,4-6,9-12H2,(H,18,23).
What are the key properties of 3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 331.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3242853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).