3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide

C22H27Cl3N4O4S — CID 90643786

IUPAC3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(CC(NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2
InChIInChI=1S/C22H27Cl3N4O4S/c23-15-5-16(24)19(17(25)6-15)29-3-1-2-28(34(29,32)33)11-18(30)27-22-9-13-4-14(10-22)8-21(7-13,12-22)20(26)31/h5-6,13-14H,1-4,7-12H2,(H2,26,31)(H,27,30)
InChIKeyICWXHBYNGUWUCV-UHFFFAOYSA-N
MW549.91 g/mol
LogP3.34
Rot. Bonds5

About 3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide

3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide (PubChem CID 90643786) has the molecular formula C22H27Cl3N4O4S and a molecular weight of 549.91 g/mol. Its IUPAC name is 3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
PubChem CID90643786
Molecular FormulaC22H27Cl3N4O4S
Molecular Weight549.91 g/mol
Exact Mass548.08
IUPAC Name3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(CC(NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2
InChIInChI=1S/C22H27Cl3N4O4S/c23-15-5-16(24)19(17(25)6-15)29-3-1-2-28(34(29,32)33)11-18(30)27-22-9-13-4-14(10-22)8-21(7-13,12-22)20(26)31/h5-6,13-14H,1-4,7-12H2,(H2,26,31)(H,27,30)
InChIKeyICWXHBYNGUWUCV-UHFFFAOYSA-N
XLogP3.34
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.91
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide (CID 90643786) is 3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(CC(NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2.
What is the InChIKey of 3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is ICWXHBYNGUWUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl3N4O4S/c23-15-5-16(24)19(17(25)6-15)29-3-1-2-28(34(29,32)33)11-18(30)27-22-9-13-4-14(10-22)8-21(7-13,12-22)20(26)31/h5-6,13-14H,1-4,7-12H2,(H2,26,31)(H,27,30).
What are the key properties of 3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 549.91 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 90643786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).