N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide

C25H28FN3O3S — CID 16588555

IUPACN-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCC(C)OCCCn1c(SC(C(=O)NC2CC2)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C25H28FN3O3S/c1-16(2)32-15-5-14-29-24(31)20-6-3-4-7-21(20)28-25(29)33-22(23(30)27-19-12-13-19)17-8-10-18(26)11-9-17/h3-4,6-11,16,19,22H,5,12-15H2,1-2H3,(H,27,30)
InChIKeyFBCFDVOUBWXGRG-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.46
Rot. Bonds10

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

N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 16588555) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID16588555
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC NameN-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCC(C)OCCCn1c(SC(C(=O)NC2CC2)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C25H28FN3O3S/c1-16(2)32-15-5-14-29-24(31)20-6-3-4-7-21(20)28-25(29)33-22(23(30)27-19-12-13-19)17-8-10-18(26)11-9-17/h3-4,6-11,16,19,22H,5,12-15H2,1-2H3,(H,27,30)
InChIKeyFBCFDVOUBWXGRG-UHFFFAOYSA-N
XLogP4.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.46
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

N-cyclopropyl-2-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16594395
N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290
N-cyclopropyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46825180
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 46667718
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 7738221
(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 2488502
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
N-(2-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 42156570
(2S)-N-cyclopropyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7876048
N-(4-methylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 16510466
2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one
CID 16538776

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide (CID 16588555) is N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide is CC(C)OCCCn1c(SC(C(=O)NC2CC2)c2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is FBCFDVOUBWXGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-16(2)32-15-5-14-29-24(31)20-6-3-4-7-21(20)28-25(29)33-22(23(30)27-19-12-13-19)17-8-10-18(26)11-9-17/h3-4,6-11,16,19,22H,5,12-15H2,1-2H3,(H,27,30).
What are the key properties of N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 469.58 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16588555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).