2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C22H22FN3O2S — CID 3226702

IUPAC2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cccc2c(SCC(=O)NCC3CCCO3)nc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C22H22FN3O2S/c1-14-4-2-6-18-20(14)25-21(15-7-9-16(23)10-8-15)26-22(18)29-13-19(27)24-12-17-5-3-11-28-17/h2,4,6-10,17H,3,5,11-13H2,1H3,(H,24,27)
InChIKeyCEZNOHQWEHKPJP-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.13
Rot. Bonds6

About 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3226702) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3226702
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cccc2c(SCC(=O)NCC3CCCO3)nc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C22H22FN3O2S/c1-14-4-2-6-18-20(14)25-21(15-7-9-16(23)10-8-15)26-22(18)29-13-19(27)24-12-17-5-3-11-28-17/h2,4,6-10,17H,3,5,11-13H2,1H3,(H,24,27)
InChIKeyCEZNOHQWEHKPJP-UHFFFAOYSA-N
XLogP4.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2500205
2-(2-methylquinazolin-4-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7145707
2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 3135912
2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51467200
N-cyclopropyl-2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
CID 1459882
2-(2-ethylquinazolin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3749912
2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51408170
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 934223
N-[[(2R)-oxolan-2-yl]methyl]-2-phthalazin-1-ylsulfanylacetamide
CID 95278113
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 934221
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16807914
2-[[2-(4-chlorophenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 51439694

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 3226702) is 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is Cc1cccc2c(SCC(=O)NCC3CCCO3)nc(-c3ccc(F)cc3)nc12.
What is the InChIKey of 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is CEZNOHQWEHKPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-14-4-2-6-18-20(14)25-21(15-7-9-16(23)10-8-15)26-22(18)29-13-19(27)24-12-17-5-3-11-28-17/h2,4,6-10,17H,3,5,11-13H2,1H3,(H,24,27).
What are the key properties of 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 411.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3226702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).