5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C20H24FN3O5S — CID 126468587

IUPAC5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCOc1ccc(C2CC(C(=O)NCc3ccc(F)cc3)N(C)S(=O)(=O)N2)cc1OC
InChIInChI=1S/C20H24FN3O5S/c1-24-17(20(25)22-12-13-4-7-15(21)8-5-13)11-16(23-30(24,26)27)14-6-9-18(28-2)19(10-14)29-3/h4-10,16-17,23H,11-12H2,1-3H3,(H,22,25)
InChIKeySULXCXVOHIVOHY-UHFFFAOYSA-N
MW437.49 g/mol
LogP1.74
Rot. Bonds6

About 5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 126468587) has the molecular formula C20H24FN3O5S and a molecular weight of 437.49 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID126468587
Molecular FormulaC20H24FN3O5S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCOc1ccc(C2CC(C(=O)NCc3ccc(F)cc3)N(C)S(=O)(=O)N2)cc1OC
InChIInChI=1S/C20H24FN3O5S/c1-24-17(20(25)22-12-13-4-7-15(21)8-5-13)11-16(23-30(24,26)27)14-6-9-18(28-2)19(10-14)29-3/h4-10,16-17,23H,11-12H2,1-3H3,(H,22,25)
InChIKeySULXCXVOHIVOHY-UHFFFAOYSA-N
XLogP1.74
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 16670758
5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide
CID 126468458
[(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 46950437
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317718
(3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
CID 56855768
(3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670767
N-[(4-fluorophenyl)methyl]-5-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)pyrazolidine-3-carboxamide
CID 75543372
5-[[[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688305
N-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrazolidine-3-carboxamide
CID 75234457
1-N-ethyl-3-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 71956441
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 50797734

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 126468587) is 5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is COc1ccc(C2CC(C(=O)NCc3ccc(F)cc3)N(C)S(=O)(=O)N2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is SULXCXVOHIVOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5S/c1-24-17(20(25)22-12-13-4-7-15(21)8-5-13)11-16(23-30(24,26)27)14-6-9-18(28-2)19(10-14)29-3/h4-10,16-17,23H,11-12H2,1-3H3,(H,22,25).
What are the key properties of 5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 437.49 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 126468587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).