7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

C21H18N4O3S — CID 55719034

IUPAC7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C21H18N4O3S/c26-18-14-8-7-12(10-16(14)23-21(29)24-18)20(27)25-9-3-4-13(11-25)19-22-15-5-1-2-6-17(15)28-19/h1-2,5-8,10,13H,3-4,9,11H2,(H2,23,24,26,29)
InChIKeyVSRXHQPAXNSDAF-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.75
Rot. Bonds2

About 7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 55719034) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID55719034
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C21H18N4O3S/c26-18-14-8-7-12(10-16(14)23-21(29)24-18)20(27)25-9-3-4-13(11-25)19-22-15-5-1-2-6-17(15)28-19/h1-2,5-8,10,13H,3-4,9,11H2,(H2,23,24,26,29)
InChIKeyVSRXHQPAXNSDAF-UHFFFAOYSA-N
XLogP3.75
TPSA94.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 99937856
5-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 77092250
1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 38316652
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 38317016
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 47026887
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)methanone
CID 146080671
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 51119873
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 139599749
[3-(4-chlorophenyl)piperidin-1-yl]-(2-cyclopropyl-1,3-benzoxazol-6-yl)methanone
CID 45204088
[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 34738091

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 55719034) is 7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCCC(c2nc3ccccc3o2)C1.
What is the InChIKey of 7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is VSRXHQPAXNSDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c26-18-14-8-7-12(10-16(14)23-21(29)24-18)20(27)25-9-3-4-13(11-25)19-22-15-5-1-2-6-17(15)28-19/h1-2,5-8,10,13H,3-4,9,11H2,(H2,23,24,26,29).
What are the key properties of 7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 406.47 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 55719034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).