N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C22H24FN3O3S — CID 46646864

IUPACN-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCCCn1c(SC(C)C(=O)NCc2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H24FN3O3S/c1-15(20(27)24-14-16-8-10-17(23)11-9-16)30-22-25-19-7-4-3-6-18(19)21(28)26(22)12-5-13-29-2/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,24,27)
InChIKeyVUYKYLRFUQEULR-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.37
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 46646864) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID46646864
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCCCn1c(SC(C)C(=O)NCc2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H24FN3O3S/c1-15(20(27)24-14-16-8-10-17(23)11-9-16)30-22-25-19-7-4-3-6-18(19)21(28)26(22)12-5-13-29-2/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,24,27)
InChIKeyVUYKYLRFUQEULR-UHFFFAOYSA-N
XLogP3.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577379
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 46618238
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide
CID 134037750
N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55423942
methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 55424234
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360498
N-(2-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46624608
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 51234387
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 46646864) is N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COCCCn1c(SC(C)C(=O)NCc2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is VUYKYLRFUQEULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-15(20(27)24-14-16-8-10-17(23)11-9-16)30-22-25-19-7-4-3-6-18(19)21(28)26(22)12-5-13-29-2/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,24,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 429.52 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 46646864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).