N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide

C25H30FN3O3S — CID 55373117

IUPACN-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
SMILESCC(C)OCCCn1c(SC(C)C(=O)N(C)Cc2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C25H30FN3O3S/c1-17(2)32-14-8-13-29-24(31)21-11-5-6-12-22(21)27-25(29)33-18(3)23(30)28(4)16-19-9-7-10-20(26)15-19/h5-7,9-12,15,17-18H,8,13-14,16H2,1-4H3
InChIKeyOKIYBTYKILKIQV-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.49
Rot. Bonds10

About N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide

N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide (PubChem CID 55373117) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
PubChem CID55373117
Molecular FormulaC25H30FN3O3S
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC NameN-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
SMILESCC(C)OCCCn1c(SC(C)C(=O)N(C)Cc2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C25H30FN3O3S/c1-17(2)32-14-8-13-29-24(31)21-11-5-6-12-22(21)27-25(29)33-18(3)23(30)28(4)16-19-9-7-10-20(26)15-19/h5-7,9-12,15,17-18H,8,13-14,16H2,1-4H3
InChIKeyOKIYBTYKILKIQV-UHFFFAOYSA-N
XLogP4.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.49
H-Bond Donors ≤ 50
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-[(3-fluorophenyl)methyl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8521264
(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8521331
N-benzyl-N-ethyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 42975957
N-benzyl-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42981563
N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 2488502
N-(4-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 16510449
N-[(3-fluorophenyl)methyl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9360834
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 46667718
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 24573901
(2R)-N-(3-methoxyphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 42156454

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide (CID 55373117) is N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide is CC(C)OCCCn1c(SC(C)C(=O)N(C)Cc2cccc(F)c2)nc2ccccc2c1=O.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide?
The InChIKey is OKIYBTYKILKIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c1-17(2)32-14-8-13-29-24(31)21-11-5-6-12-22(21)27-25(29)33-18(3)23(30)28(4)16-19-9-7-10-20(26)15-19/h5-7,9-12,15,17-18H,8,13-14,16H2,1-4H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide?
N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 471.60 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 55373117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).