6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide

C21H22FN3O2S — CID 55473521

IUPAC6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCc2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22FN3O2S/c22-16-11-9-15(10-12-16)14-28-21-24-18-7-4-3-6-17(18)20(27)25(21)13-5-1-2-8-19(23)26/h3-4,6-7,9-12H,1-2,5,8,13-14H2,(H2,23,26)
InChIKeyZBWVQEKLQOTHTI-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.87
Rot. Bonds9

About 6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide

6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide (PubChem CID 55473521) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide.

Molecular Properties

Compound Name6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
PubChem CID55473521
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCc2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22FN3O2S/c22-16-11-9-15(10-12-16)14-28-21-24-18-7-4-3-6-17(18)20(27)25(21)13-5-1-2-8-19(23)26/h3-4,6-7,9-12H,1-2,5,8,13-14H2,(H2,23,26)
InChIKeyZBWVQEKLQOTHTI-UHFFFAOYSA-N
XLogP3.87
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55490910
6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473424
tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55473137
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215
6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55427478
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329634
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide
CID 55427576

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide?
The IUPAC name of 6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide (CID 55473521) is 6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide.
What is the SMILES notation for 6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide?
The canonical SMILES for 6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide is NC(=O)CCCCCn1c(SCc2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of 6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide?
The InChIKey is ZBWVQEKLQOTHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c22-16-11-9-15(10-12-16)14-28-21-24-18-7-4-3-6-17(18)20(27)25(21)13-5-1-2-8-19(23)26/h3-4,6-7,9-12H,1-2,5,8,13-14H2,(H2,23,26).
What are the key properties of 6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide?
6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide has a molecular weight of 399.49 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide is sourced from PubChem (CID 55473521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).