N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide

C24H27FN4O5S — CID 45235799

IUPACN-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide
SMILESCc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C24H27FN4O5S/c1-16-22(28-34-27-16)13-29(2)12-19-11-18(17-3-6-20(25)7-4-17)5-8-23(19)33-14-24(30)26-21-9-10-35(31,32)15-21/h3-8,11,21H,9-10,12-15H2,1-2H3,(H,26,30)
InChIKeyAFFPASOHHFJSGK-UHFFFAOYSA-N
MW502.57 g/mol
LogP2.50
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide (PubChem CID 45235799) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide
PubChem CID45235799
Molecular FormulaC24H27FN4O5S
Molecular Weight502.57 g/mol
Exact Mass502.17
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide
SMILESCc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C24H27FN4O5S/c1-16-22(28-34-27-16)13-29(2)12-19-11-18(17-3-6-20(25)7-4-17)5-8-23(19)33-14-24(30)26-21-9-10-35(31,32)15-21/h3-8,11,21H,9-10,12-15H2,1-2H3,(H,26,30)
InChIKeyAFFPASOHHFJSGK-UHFFFAOYSA-N
XLogP2.50
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide
CID 45171408
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide
CID 93070893
2-(2-chloro-4-phenylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7949295
2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7949213
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
CID 96556991
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-fluorophenoxy)acetamide
CID 7834521
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid
CID 43214296

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide (CID 45235799) is N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide is Cc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide?
The InChIKey is AFFPASOHHFJSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-16-22(28-34-27-16)13-29(2)12-19-11-18(17-3-6-20(25)7-4-17)5-8-23(19)33-14-24(30)26-21-9-10-35(31,32)15-21/h3-8,11,21H,9-10,12-15H2,1-2H3,(H,26,30).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide has a molecular weight of 502.57 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 45235799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).