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

C23H27Cl3N4O4S — CID 70688125

IUPAC4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESC=C1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIInChI=1S/C23H27Cl3N4O4S/c1-12-9-29(35(33,34)30(10-12)21-17(25)4-16(24)5-18(21)26)11-19(31)28-20-14-2-13-3-15(20)8-23(6-13,7-14)22(27)32/h4-5,13-15,20H,1-3,6-11H2,(H2,27,32)(H,28,31)
InChIKeyWHPQORAGNCWNKF-UHFFFAOYSA-N
MW561.92 g/mol
LogP3.37
Rot. Bonds5

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

4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide (PubChem CID 70688125) has the molecular formula C23H27Cl3N4O4S and a molecular weight of 561.92 g/mol. Its IUPAC name is 4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
PubChem CID70688125
Molecular FormulaC23H27Cl3N4O4S
Molecular Weight561.92 g/mol
Exact Mass560.08
IUPAC Name4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESC=C1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIInChI=1S/C23H27Cl3N4O4S/c1-12-9-29(35(33,34)30(10-12)21-17(25)4-16(24)5-18(21)26)11-19(31)28-20-14-2-13-3-15(20)8-23(6-13,7-14)22(27)32/h4-5,13-15,20H,1-3,6-11H2,(H2,27,32)(H,28,31)
InChIKeyWHPQORAGNCWNKF-UHFFFAOYSA-N
XLogP3.37
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.92
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide (CID 70688125) is 4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide is C=C1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1.
What is the InChIKey of 4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is WHPQORAGNCWNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl3N4O4S/c1-12-9-29(35(33,34)30(10-12)21-17(25)4-16(24)5-18(21)26)11-19(31)28-20-14-2-13-3-15(20)8-23(6-13,7-14)22(27)32/h4-5,13-15,20H,1-3,6-11H2,(H2,27,32)(H,28,31).
What are the key properties of 4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide?
4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 561.92 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-methylidene-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 70688125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).