N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide

C25H30FN3O3S — CID 46667718

IUPACN-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCC(C)OCCCn1c(SCC(=O)N(C)C(C)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C25H30FN3O3S/c1-17(2)32-15-7-14-29-24(31)21-8-5-6-9-22(21)27-25(29)33-16-23(30)28(4)18(3)19-10-12-20(26)13-11-19/h5-6,8-13,17-18H,7,14-16H2,1-4H3
InChIKeyPXBHQKYIKIIPGL-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.66
Rot. Bonds10

About N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide

N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 46667718) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID46667718
Molecular FormulaC25H30FN3O3S
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCC(C)OCCCn1c(SCC(=O)N(C)C(C)c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C25H30FN3O3S/c1-17(2)32-15-7-14-29-24(31)21-8-5-6-9-22(21)27-25(29)33-16-23(30)28(4)18(3)19-10-12-20(26)13-11-19/h5-6,8-13,17-18H,7,14-16H2,1-4H3
InChIKeyPXBHQKYIKIIPGL-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
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

2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16510530
N-[1-(4-fluorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 46667510
N-methyl-N-(4-methylcyclohexyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 42156152
N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16588555
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46668886
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 41326830
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24570326
N-[1-(2-methoxyphenyl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 55366079
N-(2-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 42156570
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 7465822
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 7738221
(2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42157197

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide (CID 46667718) is N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide is CC(C)OCCCn1c(SCC(=O)N(C)C(C)c2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is PXBHQKYIKIIPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c1-17(2)32-15-7-14-29-24(31)21-8-5-6-9-22(21)27-25(29)33-16-23(30)28(4)18(3)19-10-12-20(26)13-11-19/h5-6,8-13,17-18H,7,14-16H2,1-4H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 471.60 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46667718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).