N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

C20H25N3O4S — CID 6625522

IUPACN-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)NCC23CC4CC(CC(C4)C2)C3)=CC(c2ccco2)=NS1(=O)=O
InChIInChI=1S/C20H25N3O4S/c1-23-17(8-16(22-28(23,25)26)18-3-2-4-27-18)19(24)21-12-20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,21,24)
InChIKeyRFHPHEIFTIOBOH-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.48
Rot. Bonds4

About N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (PubChem CID 6625522) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
PubChem CID6625522
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)NCC23CC4CC(CC(C4)C2)C3)=CC(c2ccco2)=NS1(=O)=O
InChIInChI=1S/C20H25N3O4S/c1-23-17(8-16(22-28(23,25)26)18-3-2-4-27-18)19(24)21-12-20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,21,24)
InChIKeyRFHPHEIFTIOBOH-UHFFFAOYSA-N
XLogP2.48
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (CID 6625522) is N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is CN1C(C(=O)NCC23CC4CC(CC(C4)C2)C3)=CC(c2ccco2)=NS1(=O)=O.
What is the InChIKey of N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is RFHPHEIFTIOBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-23-17(8-16(22-28(23,25)26)18-3-2-4-27-18)19(24)21-12-20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,21,24).
What are the key properties of N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 6625522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).