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

C22H29FN4O4S — CID 70683862

IUPAC4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccc(F)cc4)S1(=O)=O)C(C3)C2
InChIInChI=1S/C22H29FN4O4S/c23-17-2-4-18(5-3-17)27-7-1-6-26(32(27,30)31)13-19(28)25-20-15-8-14-9-16(20)12-22(10-14,11-15)21(24)29/h2-5,14-16,20H,1,6-13H2,(H2,24,29)(H,25,28)
InChIKeyIYLBQFGHHLIWRY-UHFFFAOYSA-N
MW464.56 g/mol
LogP1.38
Rot. Bonds5

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

4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide (PubChem CID 70683862) has the molecular formula C22H29FN4O4S and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
PubChem CID70683862
Molecular FormulaC22H29FN4O4S
Molecular Weight464.56 g/mol
Exact Mass464.19
IUPAC Name4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccc(F)cc4)S1(=O)=O)C(C3)C2
InChIInChI=1S/C22H29FN4O4S/c23-17-2-4-18(5-3-17)27-7-1-6-26(32(27,30)31)13-19(28)25-20-15-8-14-9-16(20)12-22(10-14,11-15)21(24)29/h2-5,14-16,20H,1,6-13H2,(H2,24,29)(H,25,28)
InChIKeyIYLBQFGHHLIWRY-UHFFFAOYSA-N
XLogP1.38
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide (CID 70683862) is 4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccc(F)cc4)S1(=O)=O)C(C3)C2.
What is the InChIKey of 4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is IYLBQFGHHLIWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O4S/c23-17-2-4-18(5-3-17)27-7-1-6-26(32(27,30)31)13-19(28)25-20-15-8-14-9-16(20)12-22(10-14,11-15)21(24)29/h2-5,14-16,20H,1,6-13H2,(H2,24,29)(H,25,28).
What are the key properties of 4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 464.56 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(4-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 70683862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).