4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide

C21H27FN4O4S — CID 70673888

IUPAC4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCN(c4cccc(F)c4)S1(=O)=O)C(C3)C2
InChIInChI=1S/C21H27FN4O4S/c22-16-2-1-3-17(8-16)26-5-4-25(31(26,29)30)12-18(27)24-19-14-6-13-7-15(19)11-21(9-13,10-14)20(23)28/h1-3,8,13-15,19H,4-7,9-12H2,(H2,23,28)(H,24,27)
InChIKeyQNIVLOGUPKMMDS-UHFFFAOYSA-N
MW450.54 g/mol
LogP0.99
Rot. Bonds5

About 4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide

4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide (PubChem CID 70673888) has the molecular formula C21H27FN4O4S and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide
PubChem CID70673888
Molecular FormulaC21H27FN4O4S
Molecular Weight450.54 g/mol
Exact Mass450.17
IUPAC Name4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCN(c4cccc(F)c4)S1(=O)=O)C(C3)C2
InChIInChI=1S/C21H27FN4O4S/c22-16-2-1-3-17(8-16)26-5-4-25(31(26,29)30)12-18(27)24-19-14-6-13-7-15(19)11-21(9-13,10-14)20(23)28/h1-3,8,13-15,19H,4-7,9-12H2,(H2,23,28)(H,24,27)
InChIKeyQNIVLOGUPKMMDS-UHFFFAOYSA-N
XLogP0.99
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70674118
N-(2-adamantyl)-2-[5-(4-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 70673887
methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate
CID 70675265
4-aminoadamantane-1-carboxamide;2-[6-(2-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetic acid;4-[[2-[6-(2-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide;2-[6-(2-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl chloride;methane;oxalyl dichloride;oxolane;hydrochloride
CID 162165015
4-aminoadamantane-1-carboxamide;2-[4,4-dimethyl-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetic acid;4-[[2-[4,4-dimethyl-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide;hydrochloride
CID 157092103
4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 127039136
N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 151579996
4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide
CID 71541828
N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide
CID 70688131
(3S,5R)-4-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxamide
CID 11696680
N-(5-carbamoyl-2-adamantyl)-3-(2-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 53320074
4-[[1-[(2,5-difluorophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
CID 90294198

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide (CID 70673888) is 4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCN(c4cccc(F)c4)S1(=O)=O)C(C3)C2.
What is the InChIKey of 4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is QNIVLOGUPKMMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4S/c22-16-2-1-3-17(8-16)26-5-4-25(31(26,29)30)12-18(27)24-19-14-6-13-7-15(19)11-21(9-13,10-14)20(23)28/h1-3,8,13-15,19H,4-7,9-12H2,(H2,23,28)(H,24,27).
What are the key properties of 4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide?
4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 70673888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).