(1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C11H13N3O2S — CID 154566868

IUPAC(1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCc1nc(CC(=O)N2C[C@@H]3C[C@H]2C(=O)N3)cs1
InChIInChI=1S/C11H13N3O2S/c1-6-12-8(5-17-6)3-10(15)14-4-7-2-9(14)11(16)13-7/h5,7,9H,2-4H2,1H3,(H,13,16)/t7-,9-/m0/s1
InChIKeySKBAKBICSLHBOT-CBAPKCEASA-N
MW251.31 g/mol
LogP0.09
Rot. Bonds2

About (1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 154566868) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is (1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID154566868
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name(1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCc1nc(CC(=O)N2C[C@@H]3C[C@H]2C(=O)N3)cs1
InChIInChI=1S/C11H13N3O2S/c1-6-12-8(5-17-6)3-10(15)14-4-7-2-9(14)11(16)13-7/h5,7,9H,2-4H2,1H3,(H,13,16)/t7-,9-/m0/s1
InChIKeySKBAKBICSLHBOT-CBAPKCEASA-N
XLogP0.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 154566868) is (1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is Cc1nc(CC(=O)N2C[C@@H]3C[C@H]2C(=O)N3)cs1.
What is the InChIKey of (1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is SKBAKBICSLHBOT-CBAPKCEASA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-6-12-8(5-17-6)3-10(15)14-4-7-2-9(14)11(16)13-7/h5,7,9H,2-4H2,1H3,(H,13,16)/t7-,9-/m0/s1.
What are the key properties of (1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 251.31 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 154566868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).