2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C25H25F3N4O3S — CID 4096952

IUPAC2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCCCC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O3S/c26-25(27,28)17-7-6-8-18(15-17)29-21(33)16-36-24-30-20-10-3-2-9-19(20)23(35)32(24)14-11-22(34)31-12-4-1-5-13-31/h2-3,6-10,15H,1,4-5,11-14,16H2,(H,29,33)
InChIKeyHONJUOWVAQNOGZ-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.55
Rot. Bonds7

About 2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4096952) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4096952
Molecular FormulaC25H25F3N4O3S
Molecular Weight518.56 g/mol
Exact Mass518.16
IUPAC Name2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCCCC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O3S/c26-25(27,28)17-7-6-8-18(15-17)29-21(33)16-36-24-30-20-10-3-2-9-19(20)23(35)32(24)14-11-22(34)31-12-4-1-5-13-31/h2-3,6-10,15H,1,4-5,11-14,16H2,(H,29,33)
InChIKeyHONJUOWVAQNOGZ-UHFFFAOYSA-N
XLogP4.55
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 4170829
3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 46369761
N-(4-methoxyphenyl)-2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 3239130
ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 22589656
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20902590
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42015620
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2474670
N-(3-fluorophenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575276
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071
2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 47087495
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4096952) is 2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCCCC1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HONJUOWVAQNOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c26-25(27,28)17-7-6-8-18(15-17)29-21(33)16-36-24-30-20-10-3-2-9-19(20)23(35)32(24)14-11-22(34)31-12-4-1-5-13-31/h2-3,6-10,15H,1,4-5,11-14,16H2,(H,29,33).
What are the key properties of 2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 518.56 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4096952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).