N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide

C23H21F3N4O4S — CID 162554739

IUPACN-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
SMILESCc1nc2cccc(CNC(=O)c3ccc(SC(F)(F)F)cc3)c2c(=O)n1C1CC[C@H](O)NC1=O
InChIInChI=1S/C23H21F3N4O4S/c1-12-28-16-4-2-3-14(19(16)22(34)30(12)17-9-10-18(31)29-21(17)33)11-27-20(32)13-5-7-15(8-6-13)35-23(24,25)26/h2-8,17-18,31H,9-11H2,1H3,(H,27,32)(H,29,33)/t17?,18-/m0/s1
InChIKeyPMDPQLNUUDTELU-ZVAWYAOSSA-N
MW506.51 g/mol
LogP3.02
Rot. Bonds5

About N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide

N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 162554739) has the molecular formula C23H21F3N4O4S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID162554739
Molecular FormulaC23H21F3N4O4S
Molecular Weight506.51 g/mol
Exact Mass506.12
IUPAC NameN-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
SMILESCc1nc2cccc(CNC(=O)c3ccc(SC(F)(F)F)cc3)c2c(=O)n1C1CC[C@H](O)NC1=O
InChIInChI=1S/C23H21F3N4O4S/c1-12-28-16-4-2-3-14(19(16)22(34)30(12)17-9-10-18(31)29-21(17)33)11-27-20(32)13-5-7-15(8-6-13)35-23(24,25)26/h2-8,17-18,31H,9-11H2,1H3,(H,27,32)(H,29,33)/t17?,18-/m0/s1
InChIKeyPMDPQLNUUDTELU-ZVAWYAOSSA-N
XLogP3.02
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(fluoromethyl)benzamide
CID 66656780
4-chloro-N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]benzamide
CID 24963674
N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide
CID 143651514
N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
CID 129170520
1-(3-chloro-4-methylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]urea
CID 24963670
tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate
CID 58252856
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 9069473
2-(4-chlorophenyl)-N-[[3-(2,4-dioxocyclohexyl)-2-methyl-4-oxoquinazolin-5-yl]methyl]acetamide
CID 148731223
5-[3-(3,4-dichlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-(3-oxo-3-phenylpropyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]quinazolin-4-one;N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 160568514
N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 158445206
4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
CID 159878493
3-(5-hydroxy-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146598490

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide (CID 162554739) is N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide is Cc1nc2cccc(CNC(=O)c3ccc(SC(F)(F)F)cc3)c2c(=O)n1C1CC[C@H](O)NC1=O.
What is the InChIKey of N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is PMDPQLNUUDTELU-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c1-12-28-16-4-2-3-14(19(16)22(34)30(12)17-9-10-18(31)29-21(17)33)11-27-20(32)13-5-7-15(8-6-13)35-23(24,25)26/h2-8,17-18,31H,9-11H2,1H3,(H,27,32)(H,29,33)/t17?,18-/m0/s1.
What are the key properties of N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide?
N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 506.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(6S)-6-hydroxy-2-oxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 162554739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).