4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide

C25H29FN4O3S — CID 42736302

IUPAC4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2c(=O)n1-c1cccc(F)c1)NCCCN1CCOCC1
InChIInChI=1S/C25H29FN4O3S/c26-19-6-3-7-20(18-19)30-24(32)21-8-1-2-9-22(21)28-25(30)34-17-4-10-23(31)27-11-5-12-29-13-15-33-16-14-29/h1-3,6-9,18H,4-5,10-17H2,(H,27,31)
InChIKeyUWKJMYHAWKQFBN-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.24
Rot. Bonds10

About 4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide

4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 42736302) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
PubChem CID42736302
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2c(=O)n1-c1cccc(F)c1)NCCCN1CCOCC1
InChIInChI=1S/C25H29FN4O3S/c26-19-6-3-7-20(18-19)30-24(32)21-8-1-2-9-22(21)28-25(30)34-17-4-10-23(31)27-11-5-12-29-13-15-33-16-14-29/h1-3,6-9,18H,4-5,10-17H2,(H,27,31)
InChIKeyUWKJMYHAWKQFBN-UHFFFAOYSA-N
XLogP3.24
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
CID 42736265
N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 42734563
N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 3901678
N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736267
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
CID 42744037
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide
CID 42734658
N-cyclopropyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5228195
N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 2542591
4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide
CID 42741736
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 42736247
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide?
The IUPAC name of 4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide (CID 42736302) is 4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide.
What is the SMILES notation for 4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide?
The canonical SMILES for 4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide is O=C(CCCSc1nc2ccccc2c(=O)n1-c1cccc(F)c1)NCCCN1CCOCC1.
What is the InChIKey of 4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide?
The InChIKey is UWKJMYHAWKQFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c26-19-6-3-7-20(18-19)30-24(32)21-8-1-2-9-22(21)28-25(30)34-17-4-10-23(31)27-11-5-12-29-13-15-33-16-14-29/h1-3,6-9,18H,4-5,10-17H2,(H,27,31).
What are the key properties of 4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide?
4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 484.60 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 42736302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).