2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide

C24H27FN4O2S2 — CID 42743884

IUPAC2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESO=C(CSCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCCN1CCCCC1
InChIInChI=1S/C24H27FN4O2S2/c25-18-8-10-19(11-9-18)29-23(31)20-6-2-3-7-21(20)27-24(29)33-17-32-16-22(30)26-12-15-28-13-4-1-5-14-28/h2-3,6-11H,1,4-5,12-17H2,(H,26,30)
InChIKeyXLHJKLYDLMBYMH-UHFFFAOYSA-N
MW486.64 g/mol
LogP3.91
Rot. Bonds9

About 2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide

2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 42743884) has the molecular formula C24H27FN4O2S2 and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
PubChem CID42743884
Molecular FormulaC24H27FN4O2S2
Molecular Weight486.64 g/mol
Exact Mass486.16
IUPAC Name2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESO=C(CSCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCCN1CCCCC1
InChIInChI=1S/C24H27FN4O2S2/c25-18-8-10-19(11-9-18)29-23(31)20-6-2-3-7-21(20)27-24(29)33-17-32-16-22(30)26-12-15-28-13-4-1-5-14-28/h2-3,6-11H,1,4-5,12-17H2,(H,26,30)
InChIKeyXLHJKLYDLMBYMH-UHFFFAOYSA-N
XLogP3.91
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide
CID 42743909
3-(4-fluorophenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 2631716
3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride
CID 52997902
3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1391462
2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 42743890
N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 42734563
3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one
CID 42743916
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
CID 42744037
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2121008
N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 3901678
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide?
The IUPAC name of 2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide (CID 42743884) is 2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide is O=C(CSCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCCN1CCCCC1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide?
The InChIKey is XLHJKLYDLMBYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S2/c25-18-8-10-19(11-9-18)29-23(31)20-6-2-3-7-21(20)27-24(29)33-17-32-16-22(30)26-12-15-28-13-4-1-5-14-28/h2-3,6-11H,1,4-5,12-17H2,(H,26,30).
What are the key properties of 2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide?
2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 486.64 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 42743884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).