N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide

C22H21F2N3O3S — CID 55420856

IUPACN-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C22H21F2N3O3S/c1-13(20(28)26-19-16(23)8-4-9-17(19)24)31-22-25-18-10-3-2-7-15(18)21(29)27(22)12-14-6-5-11-30-14/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,26,28)
InChIKeyYEZXGFNEWSIRRV-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.97
Rot. Bonds6

About N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide

N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide (PubChem CID 55420856) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
PubChem CID55420856
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC NameN-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C22H21F2N3O3S/c1-13(20(28)26-19-16(23)8-4-9-17(19)24)31-22-25-18-10-3-2-7-15(18)21(29)27(22)12-14-6-5-11-30-14/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,26,28)
InChIKeyYEZXGFNEWSIRRV-UHFFFAOYSA-N
XLogP3.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-benzyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 7869068
(2R)-N-(2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 2649728
(2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 2650528
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235119
(2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 8550901
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 2650525
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869090
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869088
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 42890626
2-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41156873
2-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41156870
N-(2,6-difluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18091213

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide (CID 55420856) is N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide is CC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide?
The InChIKey is YEZXGFNEWSIRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-13(20(28)26-19-16(23)8-4-9-17(19)24)31-22-25-18-10-3-2-7-15(18)21(29)27(22)12-14-6-5-11-30-14/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,26,28).
What are the key properties of N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide?
N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 445.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 55420856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).