N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C14H14N2O3S — CID 99833542

IUPACN-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C14H14N2O3S/c17-13(15-10-6-8-2-4-11(10)18-8)7-1-3-9-12(5-7)19-14(20)16-9/h1,3,5,8,10-11H,2,4,6H2,(H,15,17)(H,16,20)/t8-,10+,11-/m1/s1
InChIKeyADYQTFPUZLSSOG-DVVUODLYSA-N
MW290.34 g/mol
LogP2.54
Rot. Bonds2

About N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 99833542) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID99833542
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC NameN-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C14H14N2O3S/c17-13(15-10-6-8-2-4-11(10)18-8)7-1-3-9-12(5-7)19-14(20)16-9/h1,3,5,8,10-11H,2,4,6H2,(H,15,17)(H,16,20)/t8-,10+,11-/m1/s1
InChIKeyADYQTFPUZLSSOG-DVVUODLYSA-N
XLogP2.54
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 99833542) is N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is O=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is ADYQTFPUZLSSOG-DVVUODLYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-13(15-10-6-8-2-4-11(10)18-8)7-1-3-9-12(5-7)19-14(20)16-9/h1,3,5,8,10-11H,2,4,6H2,(H,15,17)(H,16,20)/t8-,10+,11-/m1/s1.
What are the key properties of N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 290.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 99833542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).