6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide

C23H26FN3O2S — CID 42744037

IUPAC6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
SMILESCCCNC(=O)CCCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C23H26FN3O2S/c1-2-15-25-21(28)10-4-3-7-16-30-23-26-20-9-6-5-8-19(20)22(29)27(23)18-13-11-17(24)12-14-18/h5-6,8-9,11-14H,2-4,7,10,15-16H2,1H3,(H,25,28)
InChIKeyBFJHUINQAVXXIF-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.70
Rot. Bonds10

About 6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide

6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide (PubChem CID 42744037) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
PubChem CID42744037
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
SMILESCCCNC(=O)CCCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C23H26FN3O2S/c1-2-15-25-21(28)10-4-3-7-16-30-23-26-20-9-6-5-8-19(20)22(29)27(23)18-13-11-17(24)12-14-18/h5-6,8-9,11-14H,2-4,7,10,15-16H2,1H3,(H,25,28)
InChIKeyBFJHUINQAVXXIF-UHFFFAOYSA-N
XLogP4.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.70
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

N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 3901678
N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 42734563
N-ethoxy-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744055
N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744042
N-(2-fluorophenyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744056
2-[6-(4-acetylpiperazin-1-yl)-6-oxohexyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 42744062
N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744054
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2605057
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2607673
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
CID 42736265

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide?
The IUPAC name of 6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide (CID 42744037) is 6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide?
The canonical SMILES for 6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide is CCCNC(=O)CCCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide?
The InChIKey is BFJHUINQAVXXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-2-15-25-21(28)10-4-3-7-16-30-23-26-20-9-6-5-8-19(20)22(29)27(23)18-13-11-17(24)12-14-18/h5-6,8-9,11-14H,2-4,7,10,15-16H2,1H3,(H,25,28).
What are the key properties of 6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide?
6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide has a molecular weight of 427.55 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide is sourced from PubChem (CID 42744037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).