N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide

C17H23NO2S — CID 129378562

IUPACN-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1O2)C1(c2cccs2)CCCCC1
InChIInChI=1S/C17H23NO2S/c19-16(18-13-11-12-6-7-14(13)20-12)17(8-2-1-3-9-17)15-5-4-10-21-15/h4-5,10,12-14H,1-3,6-9,11H2,(H,18,19)/t12-,13-,14-/m1/s1
InChIKeyVKMNQRGCXRUHTL-MGPQQGTHSA-N
MW305.44 g/mol
LogP3.39
Rot. Bonds3

About N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide

N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide (PubChem CID 129378562) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide
PubChem CID129378562
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1O2)C1(c2cccs2)CCCCC1
InChIInChI=1S/C17H23NO2S/c19-16(18-13-11-12-6-7-14(13)20-12)17(8-2-1-3-9-17)15-5-4-10-21-15/h4-5,10,12-14H,1-3,6-9,11H2,(H,18,19)/t12-,13-,14-/m1/s1
InChIKeyVKMNQRGCXRUHTL-MGPQQGTHSA-N
XLogP3.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide?
The IUPAC name of N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide (CID 129378562) is N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@H]1O2)C1(c2cccs2)CCCCC1.
What is the InChIKey of N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide?
The InChIKey is VKMNQRGCXRUHTL-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-16(18-13-11-12-6-7-14(13)20-12)17(8-2-1-3-9-17)15-5-4-10-21-15/h4-5,10,12-14H,1-3,6-9,11H2,(H,18,19)/t12-,13-,14-/m1/s1.
What are the key properties of N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide?
N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide has a molecular weight of 305.44 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-thiophen-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 129378562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).