N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C26H29F3N4O4S — CID 162332854

IUPACN-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1cccc(CN2CCC(SCc3nc4c(C)cccc4c(=O)[nH]3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O2S.C2HF3O2/c1-16-5-3-8-21-23(16)26-22(27-24(21)30)15-31-20-9-11-28(12-10-20)14-18-6-4-7-19(13-18)25-17(2)29;3-2(4,5)1(6)7/h3-8,13,20H,9-12,14-15H2,1-2H3,(H,25,29)(H,26,27,30);(H,6,7)
InChIKeyQREPIEPKKBUISB-UHFFFAOYSA-N
MW550.60 g/mol
LogP4.72
Rot. Bonds6

About N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 162332854) has the molecular formula C26H29F3N4O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID162332854
Molecular FormulaC26H29F3N4O4S
Molecular Weight550.60 g/mol
Exact Mass550.19
IUPAC NameN-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1cccc(CN2CCC(SCc3nc4c(C)cccc4c(=O)[nH]3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O2S.C2HF3O2/c1-16-5-3-8-21-23(16)26-22(27-24(21)30)15-31-20-9-11-28(12-10-20)14-18-6-4-7-19(13-18)25-17(2)29;3-2(4,5)1(6)7/h3-8,13,20H,9-12,14-15H2,1-2H3,(H,25,29)(H,26,27,30);(H,6,7)
InChIKeyQREPIEPKKBUISB-UHFFFAOYSA-N
XLogP4.72
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 138696754
2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696319
2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride
CID 138697385
2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138697344
2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 174035669
2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 155428571
2-[[4-(aminomethyl)cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696746
2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696788
2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664
N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 110921338
N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-6-methyl-2-oxo-5-phenyl-1H-pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 167908530
N-[3-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 75494688

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 162332854) is N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1cccc(CN2CCC(SCc3nc4c(C)cccc4c(=O)[nH]3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QREPIEPKKBUISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S.C2HF3O2/c1-16-5-3-8-21-23(16)26-22(27-24(21)30)15-31-20-9-11-28(12-10-20)14-18-6-4-7-19(13-18)25-17(2)29;3-2(4,5)1(6)7/h3-8,13,20H,9-12,14-15H2,1-2H3,(H,25,29)(H,26,27,30);(H,6,7).
What are the key properties of N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 550.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162332854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).