3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile

C21H20N4OS — CID 30091308

IUPAC3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nc(CN3CCOCC3)nc3ccccc23)c1
InChIInChI=1S/C21H20N4OS/c22-13-16-4-3-5-17(12-16)15-27-21-18-6-1-2-7-19(18)23-20(24-21)14-25-8-10-26-11-9-25/h1-7,12H,8-11,14-15H2
InChIKeyFRXJHPKIAUZLCW-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.63
Rot. Bonds5

About 3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile

3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile (PubChem CID 30091308) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile
PubChem CID30091308
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nc(CN3CCOCC3)nc3ccccc23)c1
InChIInChI=1S/C21H20N4OS/c22-13-16-4-3-5-17(12-16)15-27-21-18-6-1-2-7-19(18)23-20(24-21)14-25-8-10-26-11-9-25/h1-7,12H,8-11,14-15H2
InChIKeyFRXJHPKIAUZLCW-UHFFFAOYSA-N
XLogP3.63
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2-phenylethylsulfanyl)quinazolin-2-yl]methyl]morpholine
CID 52545224
4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine
CID 16581399
4-[[4-[(5-chlorothiophen-2-yl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine
CID 30091306
4-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-2-yl]methyl]morpholine
CID 16581391
N-(2-cyanoethyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide
CID 16579470
4-[[4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]quinazolin-2-yl]methyl]morpholine
CID 16581426
4-[[4-[(1-butyltetrazol-5-yl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine
CID 55491139
N-(2,4-difluorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 16581338
1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone
CID 17489315
N-(2,3-dimethylphenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 46672702
N-[(2S)-butan-2-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 30253432
2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 51928613

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile (CID 30091308) is 3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nc(CN3CCOCC3)nc3ccccc23)c1.
What is the InChIKey of 3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile?
The InChIKey is FRXJHPKIAUZLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c22-13-16-4-3-5-17(12-16)15-27-21-18-6-1-2-7-19(18)23-20(24-21)14-25-8-10-26-11-9-25/h1-7,12H,8-11,14-15H2.
What are the key properties of 3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile?
3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile has a molecular weight of 376.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 30091308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).