7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C14H26N2O3S — CID 102884250

IUPAC7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1CS(=O)(=O)CCN1CC1(N)C2CCOC2C1(C)C
InChIInChI=1S/C14H26N2O3S/c1-10-8-20(17,18)7-5-16(10)9-14(15)11-4-6-19-12(11)13(14,2)3/h10-12H,4-9,15H2,1-3H3
InChIKeyRUPTWSQZAIRBCA-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.25
Rot. Bonds2

About 7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 102884250) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID102884250
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1CS(=O)(=O)CCN1CC1(N)C2CCOC2C1(C)C
InChIInChI=1S/C14H26N2O3S/c1-10-8-20(17,18)7-5-16(10)9-14(15)11-4-6-19-12(11)13(14,2)3/h10-12H,4-9,15H2,1-3H3
InChIKeyRUPTWSQZAIRBCA-UHFFFAOYSA-N
XLogP0.25
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 102884250) is 7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is CC1CS(=O)(=O)CCN1CC1(N)C2CCOC2C1(C)C.
What is the InChIKey of 7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is RUPTWSQZAIRBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-10-8-20(17,18)7-5-16(10)9-14(15)11-4-6-19-12(11)13(14,2)3/h10-12H,4-9,15H2,1-3H3.
What are the key properties of 7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 302.44 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 102884250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).