1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate

C23H30N2O4S — CID 12967977

IUPAC1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCN1C(=O)C(CC(=O)OCC23CC4CC(CC(C4)C2)C3)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/C23H30N2O4S/c1-25-20(28)23(17-4-2-3-5-17,19(27)24-21(25)30)12-18(26)29-13-22-9-14-6-15(10-22)8-16(7-14)11-22/h2,4,14-17H,3,5-13H2,1H3,(H,24,27,30)
InChIKeyIOXQVBSVFVKABK-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.96
Rot. Bonds5

About 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate

1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (PubChem CID 12967977) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.

Molecular Properties

Compound Name1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
PubChem CID12967977
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCN1C(=O)C(CC(=O)OCC23CC4CC(CC(C4)C2)C3)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/C23H30N2O4S/c1-25-20(28)23(17-4-2-3-5-17,19(27)24-21(25)30)12-18(26)29-13-22-9-14-6-15(10-22)8-16(7-14)11-22/h2,4,14-17H,3,5-13H2,1H3,(H,24,27,30)
InChIKeyIOXQVBSVFVKABK-UHFFFAOYSA-N
XLogP2.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
CID 12967978
2-Methylpropyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
CID 12967979
Cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
CID 12967980
(3-Ethyl-1-bicyclo[3.3.1]nonanyl)methyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
CID 18741306
Methyl 2-[5-[1-[5-[2-(2-adamantylmethoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate
CID 23570671
2-Adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
CID 59294753
2-(1-Adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid
CID 87440491
3-(1-Adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid
CID 87440493
1-Adamantylmethyl 2-(5-cyclohexyl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
CID 145829730
Bis(cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate);methane
CID 157169003
1-Adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate;2-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
CID 157278927
1-Adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
CID 158537723

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The IUPAC name of 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (CID 12967977) is 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.
What is the SMILES notation for 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The canonical SMILES for 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate is CN1C(=O)C(CC(=O)OCC23CC4CC(CC(C4)C2)C3)(C2C=CCC2)C(=O)NC1=S.
What is the InChIKey of 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The InChIKey is IOXQVBSVFVKABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-25-20(28)23(17-4-2-3-5-17,19(27)24-21(25)30)12-18(26)29-13-22-9-14-6-15(10-22)8-16(7-14)11-22/h2,4,14-17H,3,5-13H2,1H3,(H,24,27,30).
What are the key properties of 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate has a molecular weight of 430.57 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate is sourced from PubChem (CID 12967977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).