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

C22H27F3N4O4S — CID 70674215

IUPAC4-[[2-[1,1-dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(F)cc(F)cc4F)S1(=O)=O)C(C3)C2
InChIInChI=1S/C22H27F3N4O4S/c23-15-6-16(24)20(17(25)7-15)29-3-1-2-28(34(29,32)33)11-18(30)27-19-13-4-12-5-14(19)10-22(8-12,9-13)21(26)31/h6-7,12-14,19H,1-5,8-11H2,(H2,26,31)(H,27,30)
InChIKeyFSDWGADVUJNNKE-UHFFFAOYSA-N
MW500.54 g/mol
LogP1.66
Rot. Bonds5

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

4-[[2-[1,1-dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide (PubChem CID 70674215) has the molecular formula C22H27F3N4O4S and a molecular weight of 500.54 g/mol. Its IUPAC name is 4-[[2-[1,1-dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[1,1-dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
PubChem CID70674215
Molecular FormulaC22H27F3N4O4S
Molecular Weight500.54 g/mol
Exact Mass500.17
IUPAC Name4-[[2-[1,1-dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(F)cc(F)cc4F)S1(=O)=O)C(C3)C2
InChIInChI=1S/C22H27F3N4O4S/c23-15-6-16(24)20(17(25)7-15)29-3-1-2-28(34(29,32)33)11-18(30)27-19-13-4-12-5-14(19)10-22(8-12,9-13)21(26)31/h6-7,12-14,19H,1-5,8-11H2,(H2,26,31)(H,27,30)
InChIKeyFSDWGADVUJNNKE-UHFFFAOYSA-N
XLogP1.66
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 51.66
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-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[1,1-dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide (CID 70674215) is 4-[[2-[1,1-dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[1,1-dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[1,1-dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(F)cc(F)cc4F)S1(=O)=O)C(C3)C2.
What is the InChIKey of 4-[[2-[1,1-dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is FSDWGADVUJNNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4S/c23-15-6-16(24)20(17(25)7-15)29-3-1-2-28(34(29,32)33)11-18(30)27-19-13-4-12-5-14(19)10-22(8-12,9-13)21(26)31/h6-7,12-14,19H,1-5,8-11H2,(H2,26,31)(H,27,30).
What are the key properties of 4-[[2-[1,1-dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
4-[[2-[1,1-dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 1.66, 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-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 70674215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).