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

C22H30N4O4S — CID 70690164

IUPAC4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccccc4)S1(=O)=O)C(C3)C2
InChIInChI=1S/C22H30N4O4S/c23-21(28)22-11-15-9-16(12-22)20(17(10-15)13-22)24-19(27)14-25-7-4-8-26(31(25,29)30)18-5-2-1-3-6-18/h1-3,5-6,15-17,20H,4,7-14H2,(H2,23,28)(H,24,27)
InChIKeyNSYFXAYYJBCHBD-UHFFFAOYSA-N
MW446.57 g/mol
LogP1.24
Rot. Bonds5

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

4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide (PubChem CID 70690164) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide
PubChem CID70690164
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccccc4)S1(=O)=O)C(C3)C2
InChIInChI=1S/C22H30N4O4S/c23-21(28)22-11-15-9-16(12-22)20(17(10-15)13-22)24-19(27)14-25-7-4-8-26(31(25,29)30)18-5-2-1-3-6-18/h1-3,5-6,15-17,20H,4,7-14H2,(H2,23,28)(H,24,27)
InChIKeyNSYFXAYYJBCHBD-UHFFFAOYSA-N
XLogP1.24
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide (CID 70690164) is 4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccccc4)S1(=O)=O)C(C3)C2.
What is the InChIKey of 4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide?
The InChIKey is NSYFXAYYJBCHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c23-21(28)22-11-15-9-16(12-22)20(17(10-15)13-22)24-19(27)14-25-7-4-8-26(31(25,29)30)18-5-2-1-3-6-18/h1-3,5-6,15-17,20H,4,7-14H2,(H2,23,28)(H,24,27).
What are the key properties of 4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide?
4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 70690164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).