N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

C21H25N3O5S — CID 46343722

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCc1cccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)OCCO4)S2(=O)=O)c1
InChIInChI=1S/C21H25N3O5S/c1-16-4-2-5-17(12-16)14-23-8-3-9-24(30(23,26)27)15-21(25)22-18-6-7-19-20(13-18)29-11-10-28-19/h2,4-7,12-13H,3,8-11,14-15H2,1H3,(H,22,25)
InChIKeyGUCSYQRYWUQCCB-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.16
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (PubChem CID 46343722) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
PubChem CID46343722
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCc1cccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)OCCO4)S2(=O)=O)c1
InChIInChI=1S/C21H25N3O5S/c1-16-4-2-5-17(12-16)14-23-8-3-9-24(30(23,26)27)15-21(25)22-18-6-7-19-20(13-18)29-11-10-28-19/h2,4-7,12-13H,3,8-11,14-15H2,1H3,(H,22,25)
InChIKeyGUCSYQRYWUQCCB-UHFFFAOYSA-N
XLogP2.16
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-2-[5-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 20921416
2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20921540
N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53029107
N-(3,5-dimethylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53199093
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)propanamide
CID 51276703
2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 53199056
N-(2,4-dimethoxyphenyl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 18590916
2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylphenyl)acetamide
CID 53029108
2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46343878
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43923161
N-(4-chlorophenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53030292
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266134

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (CID 46343722) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is Cc1cccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)OCCO4)S2(=O)=O)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The InChIKey is GUCSYQRYWUQCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-16-4-2-5-17(12-16)14-23-8-3-9-24(30(23,26)27)15-21(25)22-18-6-7-19-20(13-18)29-11-10-28-19/h2,4-7,12-13H,3,8-11,14-15H2,1H3,(H,22,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide has a molecular weight of 431.51 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is sourced from PubChem (CID 46343722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).