1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one

C21H23F3N2O2S — CID 41428653

IUPAC1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c(n1C[C@H]1CCCO1)CCCC2
InChIInChI=1S/C21H23F3N2O2S/c22-21(23,24)15-9-7-14(8-10-15)13-29-19-17-5-1-2-6-18(17)26(20(27)25-19)12-16-4-3-11-28-16/h7-10,16H,1-6,11-13H2/t16-/m1/s1
InChIKeyGAUICXRBYBLAID-MRXNPFEDSA-N
MW424.49 g/mol
LogP4.61
Rot. Bonds5

About 1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one

1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one (PubChem CID 41428653) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one
PubChem CID41428653
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c(n1C[C@H]1CCCO1)CCCC2
InChIInChI=1S/C21H23F3N2O2S/c22-21(23,24)15-9-7-14(8-10-15)13-29-19-17-5-1-2-6-18(17)26(20(27)25-19)12-16-4-3-11-28-16/h7-10,16H,1-6,11-13H2/t16-/m1/s1
InChIKeyGAUICXRBYBLAID-MRXNPFEDSA-N
XLogP4.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one with MolForge

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Related Compounds

4-[(4-fluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-2-one
CID 41428553
4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41428544
4-benzylsulfanyl-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 35346017
4-benzylsulfanyl-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43843451
1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41099637
4-[(3-nitrophenyl)methylsulfanyl]-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41428513
N-[(4-fluorophenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587845
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587863
N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587844
N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41428571
4-[(4-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245700
4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518929

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one?
The IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one (CID 41428653) is 1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one.
What is the SMILES notation for 1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one?
The canonical SMILES for 1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one is O=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c(n1C[C@H]1CCCO1)CCCC2.
What is the InChIKey of 1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one?
The InChIKey is GAUICXRBYBLAID-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c22-21(23,24)15-9-7-14(8-10-15)13-29-19-17-5-1-2-6-18(17)26(20(27)25-19)12-16-4-3-11-28-16/h7-10,16H,1-6,11-13H2/t16-/m1/s1.
What are the key properties of 1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one?
1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one has a molecular weight of 424.49 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one is sourced from PubChem (CID 41428653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).