2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one

C24H24FN3O4S2 — CID 42743890

IUPAC2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
SMILESO=C(CSCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C24H24FN3O4S2/c25-17-5-7-18(8-6-17)28-22(30)19-3-1-2-4-20(19)26-23(28)34-16-33-15-21(29)27-11-9-24(10-12-27)31-13-14-32-24/h1-8H,9-16H2
InChIKeyGSXCGAYITCKUKU-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.67
Rot. Bonds6

About 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one

2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one (PubChem CID 42743890) has the molecular formula C24H24FN3O4S2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
PubChem CID42743890
Molecular FormulaC24H24FN3O4S2
Molecular Weight501.61 g/mol
Exact Mass501.12
IUPAC Name2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
SMILESO=C(CSCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C24H24FN3O4S2/c25-17-5-7-18(8-6-17)28-22(30)19-3-1-2-4-20(19)26-23(28)34-16-33-15-21(29)27-11-9-24(10-12-27)31-13-14-32-24/h1-8H,9-16H2
InChIKeyGSXCGAYITCKUKU-UHFFFAOYSA-N
XLogP3.67
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one with MolForge

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Related Compounds

3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one
CID 42743916
2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 42743914
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide
CID 42743909
2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
CID 42743884
2-[6-(4-acetylpiperazin-1-yl)-6-oxohexyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 42744062
3-(4-fluorophenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 2631716
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
3-(4-fluorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42736119
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one (CID 42743890) is 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one is O=C(CSCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
The InChIKey is GSXCGAYITCKUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4S2/c25-17-5-7-18(8-6-17)28-22(30)19-3-1-2-4-20(19)26-23(28)34-16-33-15-21(29)27-11-9-24(10-12-27)31-13-14-32-24/h1-8H,9-16H2.
What are the key properties of 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one?
2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one has a molecular weight of 501.61 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 42743890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).