N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide

C18H14N4OS — CID 8939437

IUPACN-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide
SMILESN#CCc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1
InChIInChI=1S/C18H14N4OS/c19-10-9-13-5-7-14(8-6-13)22-17(23)11-24-18-15-3-1-2-4-16(15)20-12-21-18/h1-8,12H,9,11H2,(H,22,23)
InChIKeySTJFDZADWKGFMG-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.43
Rot. Bonds5

About N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide

N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide (PubChem CID 8939437) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide
PubChem CID8939437
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide
SMILESN#CCc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1
InChIInChI=1S/C18H14N4OS/c19-10-9-13-5-7-14(8-6-13)22-17(23)11-24-18-15-3-1-2-4-16(15)20-12-21-18/h1-8,12H,9,11H2,(H,22,23)
InChIKeySTJFDZADWKGFMG-UHFFFAOYSA-N
XLogP3.43
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2362180
4-[(2-quinazolin-4-ylsulfanylacetyl)amino]benzamide
CID 2409976
N-(3-chloro-4-cyanophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 3518128
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
CID 51319532
N-(3-fluorophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2362322
N-(2,3-dihydro-1H-inden-5-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 2652585
N-(1-cyanocyclohexyl)-2-quinazolin-4-ylsulfanylacetamide
CID 9324842
N-(4-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2412906
2-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]acetonitrile
CID 78893542
N-(2-benzylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 9323347
N-tert-butyl-2-quinazolin-4-ylsulfanylacetamide
CID 2607919
N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46821334

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide (CID 8939437) is N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide is N#CCc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide?
The InChIKey is STJFDZADWKGFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c19-10-9-13-5-7-14(8-6-13)22-17(23)11-24-18-15-3-1-2-4-16(15)20-12-21-18/h1-8,12H,9,11H2,(H,22,23).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide?
N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide has a molecular weight of 334.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide is sourced from PubChem (CID 8939437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).