methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate

C23H30ClN3O5S — CID 70675265

IUPACmethyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccc(Cl)cc4)S1(=O)=O)C(C3)C2
InChIInChI=1S/C23H30ClN3O5S/c1-32-22(29)23-11-15-9-16(12-23)21(17(10-15)13-23)25-20(28)14-26-7-2-8-27(33(26,30)31)19-5-3-18(24)4-6-19/h3-6,15-17,21H,2,7-14H2,1H3,(H,25,28)
InChIKeyPJRARCNJRBSTAV-UHFFFAOYSA-N
MW496.03 g/mol
LogP2.58
Rot. Bonds5

About methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate

methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate (PubChem CID 70675265) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate
PubChem CID70675265
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC Namemethyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccc(Cl)cc4)S1(=O)=O)C(C3)C2
InChIInChI=1S/C23H30ClN3O5S/c1-32-22(29)23-11-15-9-16(12-23)21(17(10-15)13-23)25-20(28)14-26-7-2-8-27(33(26,30)31)19-5-3-18(24)4-6-19/h3-6,15-17,21H,2,7-14H2,1H3,(H,25,28)
InChIKeyPJRARCNJRBSTAV-UHFFFAOYSA-N
XLogP2.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate with MolForge

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Related Compounds

4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70673636
N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 151579996
4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70673888
N-(2-adamantyl)-2-[5-(4-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 70673887
N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide
CID 70688131
4-aminoadamantane-1-carboxamide;2-[6-(2-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetic acid;4-[[2-[6-(2-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide;2-[6-(2-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl chloride;methane;oxalyl dichloride;oxolane;hydrochloride
CID 162165015
4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide
CID 163792491
4-aminoadamantane-1-carboxamide;2-[4,4-dimethyl-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetic acid;4-[[2-[4,4-dimethyl-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide;hydrochloride
CID 157092103
4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 21099695
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11545617
2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 20921568
2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 141360430

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate?
The IUPAC name of methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate (CID 70675265) is methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate is COC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccc(Cl)cc4)S1(=O)=O)C(C3)C2.
What is the InChIKey of methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate?
The InChIKey is PJRARCNJRBSTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-32-22(29)23-11-15-9-16(12-23)21(17(10-15)13-23)25-20(28)14-26-7-2-8-27(33(26,30)31)19-5-3-18(24)4-6-19/h3-6,15-17,21H,2,7-14H2,1H3,(H,25,28).
What are the key properties of methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate?
methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate has a molecular weight of 496.03 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate is sourced from PubChem (CID 70675265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).