N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide

C12H16N2O2S — CID 164638200

IUPACN-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide
SMILESCC[C@H]1[C@H](NC(=O)c2cncs2)[C@H]2CCO[C@H]21
InChIInChI=1S/C12H16N2O2S/c1-2-7-10(8-3-4-16-11(7)8)14-12(15)9-5-13-6-17-9/h5-8,10-11H,2-4H2,1H3,(H,14,15)/t7-,8+,10-,11-/m0/s1
InChIKeyUJWJNAQYTYPMIO-OEIWMXHLSA-N
MW252.34 g/mol
LogP1.69
Rot. Bonds3

About N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide

N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide (PubChem CID 164638200) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide
PubChem CID164638200
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide
SMILESCC[C@H]1[C@H](NC(=O)c2cncs2)[C@H]2CCO[C@H]21
InChIInChI=1S/C12H16N2O2S/c1-2-7-10(8-3-4-16-11(7)8)14-12(15)9-5-13-6-17-9/h5-8,10-11H,2-4H2,1H3,(H,14,15)/t7-,8+,10-,11-/m0/s1
InChIKeyUJWJNAQYTYPMIO-OEIWMXHLSA-N
XLogP1.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide (CID 164638200) is N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide is CC[C@H]1[C@H](NC(=O)c2cncs2)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is UJWJNAQYTYPMIO-OEIWMXHLSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-7-10(8-3-4-16-11(7)8)14-12(15)9-5-13-6-17-9/h5-8,10-11H,2-4H2,1H3,(H,14,15)/t7-,8+,10-,11-/m0/s1.
What are the key properties of N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide?
N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 252.34 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164638200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).