N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide

C25H31FN4O2S — CID 3901678

IUPACN-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
SMILESNCCCCCCNC(=O)CCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C25H31FN4O2S/c26-19-12-14-20(15-13-19)30-24(32)21-9-3-4-10-22(21)29-25(30)33-18-8-5-11-23(31)28-17-7-2-1-6-16-27/h3-4,9-10,12-15H,1-2,5-8,11,16-18,27H2,(H,28,31)
InChIKeyNFCDIKYAKTVHRG-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.42
Rot. Bonds13

About N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide

N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide (PubChem CID 3901678) has the molecular formula C25H31FN4O2S and a molecular weight of 470.61 g/mol. Its IUPAC name is N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
PubChem CID3901678
Molecular FormulaC25H31FN4O2S
Molecular Weight470.61 g/mol
Exact Mass470.22
IUPAC NameN-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
SMILESNCCCCCCNC(=O)CCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C25H31FN4O2S/c26-19-12-14-20(15-13-19)30-24(32)21-9-3-4-10-22(21)29-25(30)33-18-8-5-11-23(31)28-17-7-2-1-6-16-27/h3-4,9-10,12-15H,1-2,5-8,11,16-18,27H2,(H,28,31)
InChIKeyNFCDIKYAKTVHRG-UHFFFAOYSA-N
XLogP4.42
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
CID 42744037
N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 42734563
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-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744042
N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744054
2-[6-(4-acetylpiperazin-1-yl)-6-oxohexyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 42744062
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 42736302
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide?
The IUPAC name of N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide (CID 3901678) is N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide.
What is the SMILES notation for N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide?
The canonical SMILES for N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide is NCCCCCCNC(=O)CCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide?
The InChIKey is NFCDIKYAKTVHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2S/c26-19-12-14-20(15-13-19)30-24(32)21-9-3-4-10-22(21)29-25(30)33-18-8-5-11-23(31)28-17-7-2-1-6-16-27/h3-4,9-10,12-15H,1-2,5-8,11,16-18,27H2,(H,28,31).
What are the key properties of N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide?
N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide has a molecular weight of 470.61 g/mol, XLogP of 4.42, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide is sourced from PubChem (CID 3901678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).