(2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one

C13H21N3O4S — CID 10710452

IUPAC(2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCN1CCN(C(=O)[C@H]2N3C(=O)C[C@H]3S(=O)(=O)C2(C)C)CC1
InChIInChI=1S/C13H21N3O4S/c1-13(2)11(12(18)15-6-4-14(3)5-7-15)16-9(17)8-10(16)21(13,19)20/h10-11H,4-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyKRZDJFUTJJFQQY-GHMZBOCLSA-N
MW315.40 g/mol
LogP-1.11
Rot. Bonds1

About (2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one

(2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 10710452) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is (2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID10710452
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name(2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCN1CCN(C(=O)[C@H]2N3C(=O)C[C@H]3S(=O)(=O)C2(C)C)CC1
InChIInChI=1S/C13H21N3O4S/c1-13(2)11(12(18)15-6-4-14(3)5-7-15)16-9(17)8-10(16)21(13,19)20/h10-11H,4-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyKRZDJFUTJJFQQY-GHMZBOCLSA-N
XLogP-1.11
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 10710452) is (2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one is CN1CCN(C(=O)[C@H]2N3C(=O)C[C@H]3S(=O)(=O)C2(C)C)CC1.
What is the InChIKey of (2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is KRZDJFUTJJFQQY-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-13(2)11(12(18)15-6-4-14(3)5-7-15)16-9(17)8-10(16)21(13,19)20/h10-11H,4-8H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one?
(2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 315.40 g/mol, XLogP of -1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-3,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 10710452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).