N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide

C21H21F2N3O2S — CID 9329684

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)N[C@@H](C)c2ccc(F)cc2F)nc2ccccc2c1=O
InChIInChI=1S/C21H21F2N3O2S/c1-3-10-26-20(28)16-6-4-5-7-18(16)25-21(26)29-12-19(27)24-13(2)15-9-8-14(22)11-17(15)23/h4-9,11,13H,3,10,12H2,1-2H3,(H,24,27)/t13-/m0/s1
InChIKeyGGNGLEMJUNSNNK-ZDUSSCGKSA-N
MW417.48 g/mol
LogP4.05
Rot. Bonds7

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide (PubChem CID 9329684) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
PubChem CID9329684
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)N[C@@H](C)c2ccc(F)cc2F)nc2ccccc2c1=O
InChIInChI=1S/C21H21F2N3O2S/c1-3-10-26-20(28)16-6-4-5-7-18(16)25-21(26)29-12-19(27)24-13(2)15-9-8-14(22)11-17(15)23/h4-9,11,13H,3,10,12H2,1-2H3,(H,24,27)/t13-/m0/s1
InChIKeyGGNGLEMJUNSNNK-ZDUSSCGKSA-N
XLogP4.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-difluorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329888
N-(1-naphthalen-2-ylethyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 16535578
2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 9329683
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 7455033
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329634
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8625729
2-[(2,4-difluorophenyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 51365343
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 55366480
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98274736
N-[(2R)-butan-2-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7856748
N-[1-(2,4-difluorophenyl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 42984842
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide
CID 55317908

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide (CID 9329684) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide is CCCn1c(SCC(=O)N[C@@H](C)c2ccc(F)cc2F)nc2ccccc2c1=O.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is GGNGLEMJUNSNNK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-3-10-26-20(28)16-6-4-5-7-18(16)25-21(26)29-12-19(27)24-13(2)15-9-8-14(22)11-17(15)23/h4-9,11,13H,3,10,12H2,1-2H3,(H,24,27)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 417.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 9329684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).