N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide

C21H29N3O3S — CID 70688131

IUPACN-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide
SMILESO=C(CN1CCCN(c2ccccc2)S1(=O)=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O3S/c25-20(22-21-12-16-9-17(13-21)11-18(10-16)14-21)15-23-7-4-8-24(28(23,26)27)19-5-2-1-3-6-19/h1-3,5-6,16-18H,4,7-15H2,(H,22,25)
InChIKeyFDSDATSEVBMJRM-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.53
Rot. Bonds4

About N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide

N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide (PubChem CID 70688131) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide
PubChem CID70688131
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide
SMILESO=C(CN1CCCN(c2ccccc2)S1(=O)=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O3S/c25-20(22-21-12-16-9-17(13-21)11-18(10-16)14-21)15-23-7-4-8-24(28(23,26)27)19-5-2-1-3-6-19/h1-3,5-6,16-18H,4,7-15H2,(H,22,25)
InChIKeyFDSDATSEVBMJRM-UHFFFAOYSA-N
XLogP2.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide?
The IUPAC name of N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide (CID 70688131) is N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide?
The canonical SMILES for N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide is O=C(CN1CCCN(c2ccccc2)S1(=O)=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide?
The InChIKey is FDSDATSEVBMJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c25-20(22-21-12-16-9-17(13-21)11-18(10-16)14-21)15-23-7-4-8-24(28(23,26)27)19-5-2-1-3-6-19/h1-3,5-6,16-18H,4,7-15H2,(H,22,25).
What are the key properties of N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide?
N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide has a molecular weight of 403.55 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide is sourced from PubChem (CID 70688131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).