N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

C20H20F3N3O2S — CID 2946947

IUPACN-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCC1CCCO1
InChIInChI=1S/C20H20F3N3O2S/c21-20(22,23)18-15-8-7-12-4-1-2-6-14(12)17(15)25-19(26-18)29-11-16(27)24-10-13-5-3-9-28-13/h1-2,4,6,13H,3,5,7-11H2,(H,24,27)
InChIKeyYKGUPEDKHDJWLB-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.65
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 2946947) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID2946947
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC NameN-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCC1CCCO1
InChIInChI=1S/C20H20F3N3O2S/c21-20(22,23)18-15-8-7-12-4-1-2-6-14(12)17(15)25-19(26-18)29-11-16(27)24-10-13-5-3-9-28-13/h1-2,4,6,13H,3,5,7-11H2,(H,24,27)
InChIKeyYKGUPEDKHDJWLB-UHFFFAOYSA-N
XLogP3.65
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylquinazolin-2-yl)sulfanylacetamide
CID 7223501
N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1141799
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 934223
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8019525
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 934221
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 17412559
diethyl 3-methyl-5-[[2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 17095479
N-[[(2S)-oxolan-2-yl]methyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9266565
N-(oxolan-2-ylmethyl)-2-(trifluoromethylsulfanyl)acetamide
CID 51078872
N-[[(2R)-oxolan-2-yl]methyl]-2-phthalazin-1-ylsulfanylacetamide
CID 95278113
2-(2-methylquinazolin-4-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7145707
2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7259332

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 2946947) is N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is YKGUPEDKHDJWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c21-20(22,23)18-15-8-7-12-4-1-2-6-14(12)17(15)25-19(26-18)29-11-16(27)24-10-13-5-3-9-28-13/h1-2,4,6,13H,3,5,7-11H2,(H,24,27).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 423.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2946947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).