N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide

C33H30FN3O2S — CID 42744042

IUPACN-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
SMILESO=C(CCCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30FN3O2S/c34-26-19-21-27(22-20-26)37-32(39)28-16-9-10-17-29(28)35-33(37)40-23-11-3-8-18-30(38)36-31(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-2,4-7,9-10,12-17,19-22,31H,3,8,11,18,23H2,(H,36,38)
InChIKeyGYFXUFJHRNJIRK-UHFFFAOYSA-N
MW551.69 g/mol
LogP7.08
Rot. Bonds11

About N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide

N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide (PubChem CID 42744042) has the molecular formula C33H30FN3O2S and a molecular weight of 551.69 g/mol. Its IUPAC name is N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide.

Molecular Properties

Compound NameN-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
PubChem CID42744042
Molecular FormulaC33H30FN3O2S
Molecular Weight551.69 g/mol
Exact Mass551.20
IUPAC NameN-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
SMILESO=C(CCCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30FN3O2S/c34-26-19-21-27(22-20-26)37-32(39)28-16-9-10-17-29(28)35-33(37)40-23-11-3-8-18-30(38)36-31(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-2,4-7,9-10,12-17,19-22,31H,3,8,11,18,23H2,(H,36,38)
InChIKeyGYFXUFJHRNJIRK-UHFFFAOYSA-N
XLogP7.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 57.08
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-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 42734563
6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
CID 42744037
N-(2-fluorophenyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744056
N-ethoxy-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744055
N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 3901678
N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734646
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
5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
CID 42734609
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 137118905

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide?
The IUPAC name of N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide (CID 42744042) is N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide.
What is the SMILES notation for N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide?
The canonical SMILES for N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide is O=C(CCCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide?
The InChIKey is GYFXUFJHRNJIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O2S/c34-26-19-21-27(22-20-26)37-32(39)28-16-9-10-17-29(28)35-33(37)40-23-11-3-8-18-30(38)36-31(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-2,4-7,9-10,12-17,19-22,31H,3,8,11,18,23H2,(H,36,38).
What are the key properties of N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide?
N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide has a molecular weight of 551.69 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide is sourced from PubChem (CID 42744042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).