(1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione

C14H16N2O2S — CID 119057602

IUPAC(1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
SMILESCN1C(=O)[C@@]2(Cc3ccccc3)S[C@]1(C)C(=O)N2C
InChIInChI=1S/C14H16N2O2S/c1-13-11(17)16(3)14(19-13,12(18)15(13)2)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/t13-,14-/m1/s1
InChIKeyKYYKZISDTJVXAE-ZIAGYGMSSA-N
MW276.36 g/mol
LogP1.32
Rot. Bonds2

About (1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione

(1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione (PubChem CID 119057602) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione.

Molecular Properties

Compound Name(1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
PubChem CID119057602
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
SMILESCN1C(=O)[C@@]2(Cc3ccccc3)S[C@]1(C)C(=O)N2C
InChIInChI=1S/C14H16N2O2S/c1-13-11(17)16(3)14(19-13,12(18)15(13)2)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/t13-,14-/m1/s1
InChIKeyKYYKZISDTJVXAE-ZIAGYGMSSA-N
XLogP1.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The IUPAC name of (1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione (CID 119057602) is (1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione.
What is the SMILES notation for (1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The canonical SMILES for (1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione is CN1C(=O)[C@@]2(Cc3ccccc3)S[C@]1(C)C(=O)N2C.
What is the InChIKey of (1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The InChIKey is KYYKZISDTJVXAE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-13-11(17)16(3)14(19-13,12(18)15(13)2)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
(1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione has a molecular weight of 276.36 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-benzyl-2,4,5-trimethyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione is sourced from PubChem (CID 119057602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).